Mrv1652304272018572D
11 11 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303765
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(O)C=C(C=C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3
> <INCHI_KEY>
FXEIWOUGVRUQNK-UHFFFAOYSA-N
> <FORMULA>
C9H10O2
> <MOLECULAR_WEIGHT>
150.1745
> <EXACT_MASS>
150.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.038434855149077
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-ethenyl-2-methoxyphenol
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
2.2487112966666665
> <ALOGPS_LOGS>
-1.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.863208363902421
> <JCHEM_PKA_STRONGEST_BASIC>
-4.8878676205807094
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
44.18840000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-2-methoxyphenol
> <JCHEM_VEBER_RULE>
1
$$$$