3D structure for 4-(2-amino-1,3-thiazol-4-yl)phenol (DB07292)

346926
  -OEChem-10051720593D

21 22  0     0  0  0  0  0  0999 V2000
   -3.3648    1.2084    0.2942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -0.2637   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.8328   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.2442   -0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.1095    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.2386    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.2043   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -1.1109    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    1.0788   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.2363    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.4280    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.1415   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -0.4382   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    2.1662   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.9772    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    2.3924    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.9380   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -2.1889    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.2232   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385   -0.8993   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.5898   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07292

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QGSJYYIRAFRPIT-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(=CS1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)

> <INCHI_KEY>
QGSJYYIRAFRPIT-UHFFFAOYSA-N

> <FORMULA>
C9H8N2OS

> <MOLECULAR_WEIGHT>
192.238

> <EXACT_MASS>
192.035733578

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0022253350580544967

> <JCHEM_AVERAGE_POLARIZABILITY>
19.662970822157433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)phenol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.216873013333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.71911672904113

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464334581585849

> <JCHEM_PKA_STRONGEST_BASIC>
4.07821463806234

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
52.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(2-amino-1,3-thiazol-4-yl)phenol (DB07292)

Structure for 4-(2-amino-1,3-thiazol-4-yl)phenol (DB07292)