Mrv1652309272007342D
12 12 0 0 0 0 999 V2000
-1.5511 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2655 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 -2.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 -0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -1.4623 0.0000 O 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
6 1 1 0 0 0 0
1 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 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
M END
> <DATABASE_ID>
MMDBc0029691
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
> <INCHI_KEY>
LNTHITQWFMADLM-UHFFFAOYSA-N
> <FORMULA>
C7H6O5
> <MOLECULAR_WEIGHT>
170.12
> <EXACT_MASS>
170.021523293
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.74977776338232
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxybenzoic acid
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
0.720132759
> <ALOGPS_LOGS>
-1.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.044962714429534
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9415641190048674
> <JCHEM_PKA_STRONGEST_BASIC>
-6.048647901640675
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
39.2569
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.94e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
galop
> <JCHEM_VEBER_RULE>
0
$$$$