Mrv1533004161506142D
12 13 0 0 0 0 999 V2000
0.0000 0.0000 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
2 12 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0013119
> <DATABASE_NAME>
MIME
> <SMILES>
CC1CC2=CC=CC(O)=C2CO1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-7-5-8-3-2-4-10(11)9(8)6-12-7/h2-4,7,11H,5-6H2,1H3
> <INCHI_KEY>
DKYYYKAZIVROLW-UHFFFAOYSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.204
> <EXACT_MASS>
164.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.938117445377465
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-methyl-3,4-dihydro-1H-2-benzopyran-8-ol
> <ALOGPS_LOGP>
1.64
> <JCHEM_LOGP>
2.001920761666666
> <ALOGPS_LOGS>
-1.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.164534788975143
> <JCHEM_PKA_STRONGEST_BASIC>
-4.177128689449901
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
47.33440000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.12e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3,4-dihydro-1H-2-benzopyran-8-ol
> <JCHEM_VEBER_RULE>
1
$$$$