Mrv1652305152100192D
15 16 0 0 0 0 999 V2000
2.8579 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
6 1 1 0 0 0 0
6 4 2 0 0 0 0
7 2 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 5 1 0 0 0 0
9 7 2 0 0 0 0
10 8 2 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
14 11 1 0 0 0 0
15 5 1 0 0 0 0
15 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004274
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=CC2=C(CO1)C(O)=C(C=C2)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c1-6-4-7-2-3-8(11(13)14)10(12)9(7)5-15-6/h2-4,12H,5H2,1H3,(H,13,14)
> <INCHI_KEY>
BZGSJYGMGKKNDA-UHFFFAOYSA-N
> <FORMULA>
C11H10O4
> <MOLECULAR_WEIGHT>
206.197
> <EXACT_MASS>
206.057908802
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
20.528014744998103
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-3-methyl-1H-isochromene-7-carboxylic acid
> <ALOGPS_LOGP>
1.65
> <JCHEM_LOGP>
2.059947066666666
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.988701765697206
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7393352322754416
> <JCHEM_PKA_STRONGEST_BASIC>
-4.789921297249885
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
56.08400000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-3-methyl-1H-isochromene-7-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$