Structure #1
Mrv0541 02241206582D
10 9 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000921
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(=O)CC(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)
> <INCHI_KEY>
APWDZEIBFNZVND-UHFFFAOYSA-N
> <FORMULA>
C6H10O4
> <MOLECULAR_WEIGHT>
146.1412
> <EXACT_MASS>
146.057908808
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
13.852758210820014
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-5-oxohexanoic acid
> <ALOGPS_LOGP>
-0.88
> <JCHEM_LOGP>
-0.6991923866666665
> <ALOGPS_LOGS>
-0.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.105009175869991
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.182453519751978
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8759443315031197
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
33.0506
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.24e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-oxohexanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20072
> <GENERIC_NAME>
3-Hydroxy-5-oxohexanoate
$$$$