Mrv1652309042000362D
9 9 0 0 0 0 999 V2000
1.4294 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005040
> <DATABASE_NAME>
CDB
> <SMILES>
OC1=CC(O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
> <INCHI_KEY>
QCDYQQDYXPDABM-UHFFFAOYSA-N
> <FORMULA>
C6H6O3
> <MOLECULAR_WEIGHT>
126.11
> <EXACT_MASS>
126.031694058
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
11.685180476962078
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
benzene-1,3,5-triol
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
1.0625498509999998
> <ALOGPS_LOGS>
-0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.455560067223022
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.126324331505472
> <JCHEM_PKA_STRONGEST_BASIC>
-5.370308771902201
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
32.0007
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.58e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phloroglucinol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005040
> <GENERIC_NAME>
1,3,5-Trihydroxybenzene
$$$$