Mrv1652305152101262D
15 16 0 0 1 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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
2.8579 0.0000 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 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
3.5724 -0.4125 0.0000 C 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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 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
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 1 0 0 0
7 3 1 0 0 0 0
8 3 1 0 0 0 0
8 4 2 0 0 0 0
9 4 1 0 0 0 0
9 5 2 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 5 1 0 0 0 0
11 10 2 0 0 0 0
12 9 1 0 0 0 0
13 2 1 0 0 0 0
13 11 1 0 0 0 0
14 6 1 0 0 0 0
14 7 1 0 0 0 0
7 15 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006091
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)CC2=CC(O)=CC(OC)=C2CO1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-7-3-8-4-9(12)5-11(13-2)10(8)6-14-7/h4-5,7,12H,3,6H2,1-2H3/t7-/m0/s1
> <INCHI_KEY>
PQSAZKPYHXPOFX-ZETCQYMHSA-N
> <FORMULA>
C11H14O3
> <MOLECULAR_WEIGHT>
194.23
> <EXACT_MASS>
194.094294311
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
20.964198090468745
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-8-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-6-ol
> <ALOGPS_LOGP>
1.53
> <JCHEM_LOGP>
1.8442494959999993
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480840622801036
> <JCHEM_PKA_STRONGEST_BASIC>
-4.094391144256971
> <JCHEM_POLAR_SURFACE_AREA>
38.69
> <JCHEM_REFRACTIVITY>
53.79760000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-8-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-6-ol
> <JCHEM_VEBER_RULE>
1
$$$$