Mrv1652305271900022D          
 
  9  9  0  0  0  0            999 V2000
   16.2938  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0083   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128   -8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059899

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3

> <INCHI_KEY>
XYLMUPLGERFSHI-UHFFFAOYSA-N

> <FORMULA>
C9H10

> <MOLECULAR_WEIGHT>
118.1757

> <EXACT_MASS>
118.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.16928921530793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-1-en-2-yl)benzene

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.009342489

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.026300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylstyrol

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0059899

> <GENERIC_NAME>
alpha-Methylstyrene

> <SYNONYMS>
1-Methyl-1-phenylethylene; 2-Phenylpropene; prop-1-en-2-ylbenzene

$$$$