Mrv1652305152107202D
18 19 0 0 0 0 999 V2000
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 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
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 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
0.7145 -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
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
3.5724 -1.2375 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
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
4.3848 -1.0942 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
7 1 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
8 5 2 0 0 0 0
9 3 1 0 0 0 0
9 4 2 0 0 0 0
10 6 2 0 0 0 0
10 8 1 0 0 0 0
11 5 1 0 0 0 0
12 10 1 0 0 0 0
13 2 1 0 0 0 0
13 11 1 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
15 11 2 0 0 0 0
16 12 2 0 0 0 0
17 13 1 0 0 0 0
18 6 1 0 0 0 0
18 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0014263
> <DATABASE_NAME>
MIME
> <SMILES>
CC(O)CC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C13H14O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4-7,14,17H,3H2,1-2H3
> <INCHI_KEY>
HKWLGNSOBJZTNG-UHFFFAOYSA-N
> <FORMULA>
C13H14O5
> <MOLECULAR_WEIGHT>
250.25
> <EXACT_MASS>
250.084123551
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
25.108894088123954
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxypropyl)-7-methyl-7,8-dihydro-6H-isochromene-6,8-dione
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-0.20616400666666623
> <ALOGPS_LOGS>
-1.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.524919301102667
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.506934966181342
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5692185258975737
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
66.48270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(2-hydroxypropyl)-7-methylisochromene-6,8-dione
> <JCHEM_VEBER_RULE>
0
$$$$