Mrv1652305152111062D
16 17 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
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
2.8579 -1.6500 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
1.4289 -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
1.4289 -2.4750 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
6 1 1 1 0 0 0
6 3 1 0 0 0 0
7 3 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 8 1 0 0 0 0
13 11 2 0 0 0 0
14 2 1 0 0 0 0
14 9 1 0 0 0 0
15 6 1 0 0 0 0
15 11 1 0 0 0 0
6 16 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018964
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)CC2=CC(O)=CC(OC)=C2C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m0/s1
> <INCHI_KEY>
WGUHOBJSLARYHD-LURJTMIESA-N
> <FORMULA>
C11H12O4
> <MOLECULAR_WEIGHT>
208.213
> <EXACT_MASS>
208.073558866
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
20.787901213922503
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
1.7719497236666661
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.475126760713232
> <JCHEM_PKA_STRONGEST_BASIC>
-4.901711196819986
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
54.25580000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2-benzopyran-1-one
> <JCHEM_VEBER_RULE>
0
$$$$