3D structure for 3-Amino-3-Oxopropanoic Acid (DB02649)

75367
  -OEChem-10051719593D

12 11  0     0  0  0  0  0  0999 V2000
   -2.4206   -0.6160   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.0601   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.1207    0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -0.8157    0.6493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.7300   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.0550   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.0359    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.7189    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.8635   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.4748    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -1.7335    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010   -0.1121    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02649

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)

> <INCHI_KEY>
CGJMROBVSBIBKP-UHFFFAOYSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995468922981477

> <JCHEM_AVERAGE_POLARIZABILITY>
8.559531248080503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carbamoylacetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.138059882

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.879408492428032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6563995370059663

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8513205269605

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
20.81

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-Amino-3-Oxopropanoic Acid (DB02649)

Structure for 3-Amino-3-Oxopropanoic Acid (DB02649)