Mrv1652304051723292D
12 13 0 0 0 0 999 V2000
-1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341359
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C(=O)C2=C(C=CC=C2)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3
> <INCHI_KEY>
ZXLYYQUMYFHCLQ-UHFFFAOYSA-N
> <FORMULA>
C9H7NO2
> <MOLECULAR_WEIGHT>
161.16
> <EXACT_MASS>
161.047678469
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
15.903949951867705
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
> <ALOGPS_LOGP>
0.49
> <JCHEM_LOGP>
0.9170991040000003
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.722699961653358
> <JCHEM_POLAR_SURFACE_AREA>
37.38
> <JCHEM_REFRACTIVITY>
44.2115
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methylisoindole-1,3-dione
> <JCHEM_VEBER_RULE>
1
$$$$