Mrv1718007031816152D          

 12 12  0  0  0  0            999 V2000
   -1.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
M  END
> <DATABASE_ID>
DB14188

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C=CC)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

> <INCHI_KEY>
BJIOGJUNALELMI-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.252340851472646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-1-en-1-yl)phenol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6353462913333328

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.013922795139589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8937792336789006

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.86190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-propenylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14188

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Isoeugenol

> <SYNONYMS>
1-Hydroxy-2-methoxy-4-propen-1-ylbenzene; 2-methoxy-4-(prop-1-en-1-yl)phenol; 2-Methoxy-4-propenylphenol; 3-Methoxy-4-hydroxypropenylbenzene; 4-Propenylguaiacol; Propenylguaiacol

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$