Mrv1652303202018592D
10 10 0 0 0 0 999 V2000
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 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
1.4289 0.0000 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
1.4289 0.8250 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
-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
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
8 7 1 0 0 0 0
9 1 1 0 0 0 0
9 7 1 0 0 0 0
10 2 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000648
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC=CC=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
> <INCHI_KEY>
ABDKAPXRBAPSQN-UHFFFAOYSA-N
> <FORMULA>
C8H10O2
> <MOLECULAR_WEIGHT>
138.1638
> <EXACT_MASS>
138.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.645007990607237
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2-dimethoxybenzene
> <ALOGPS_LOGP>
2.10
> <JCHEM_LOGP>
1.657903284666667
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.591340062687743
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
38.98440000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
veratrole
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000648
> <GENERIC_NAME>
o-Dimethyl hydroquinone
$$$$