Mrv1652309272007382D
12 12 0 0 0 0 999 V2000
10021.645810020.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10024.505310022.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10025.221710022.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10024.505310023.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10023.791210022.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10023.076810022.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10022.362310022.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10022.362210021.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10023.076710020.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10023.791210021.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10023.076710020.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10023.791110019.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
1 8 1 0 0 0 0
5 2 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0000013
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC=C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
> <INCHI_KEY>
WKOLLVMJNQIZCI-UHFFFAOYSA-N
> <FORMULA>
C8H8O4
> <MOLECULAR_WEIGHT>
168.148
> <EXACT_MASS>
168.042258738
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
15.860742490127857
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzoic acid
> <ALOGPS_LOGP>
1.70
> <JCHEM_LOGP>
1.1695921366666666
> <ALOGPS_LOGS>
-1.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.135539077333167
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155416072405767
> <JCHEM_PKA_STRONGEST_BASIC>
-4.901377890748089
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
41.7583
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.70e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
vanillic acid
> <JCHEM_VEBER_RULE>
0
$$$$