Mrv0541 05031420522D
11 11 0 0 0 0 999 V2000
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
6 2 1 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
8 7 2 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
11 1 1 0 0 0 0
11 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341256
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(O)C=C(CO)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
> <INCHI_KEY>
WHKRHBLAJFYZKF-UHFFFAOYSA-N
> <FORMULA>
C8H10O3
> <MOLECULAR_WEIGHT>
154.1632
> <EXACT_MASS>
154.062994186
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
15.729907379022984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-(hydroxymethyl)-2-methoxyphenol
> <ALOGPS_LOGP>
0.50
> <JCHEM_LOGP>
0.7446594613333333
> <ALOGPS_LOGS>
-0.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.178641741560554
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8094470184879
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8167899332093684
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
41.318
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.11e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-2-methoxyphenol
> <JCHEM_VEBER_RULE>
0
$$$$