Mrv1652304272018462D
10 10 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005698
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
> <INCHI_KEY>
OHBQPCCCRFSCAX-UHFFFAOYSA-N
> <FORMULA>
C8H10O2
> <MOLECULAR_WEIGHT>
138.1638
> <EXACT_MASS>
138.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.83439491702344
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,4-dimethoxybenzene
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
1.657903284666667
> <ALOGPS_LOGS>
-2.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.509939179237655
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
38.98440000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethoxybenzene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005698
> <GENERIC_NAME>
1,4-Dimethoxybenzene
$$$$