Mrv1652305271900102D
9 8 0 0 0 0 999 V2000
14.8255 -10.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5400 -10.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2545 -10.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5400 -9.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 -10.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3966 -10.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8255 -11.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8255 -10.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 -9.6437 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
2 4 2 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
5 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000400
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)(C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
> <INCHI_KEY>
OREAFAJWWJHCOT-UHFFFAOYSA-N
> <FORMULA>
C5H8O4
> <MOLECULAR_WEIGHT>
132.1146
> <EXACT_MASS>
132.042258744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
11.864207570757447
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
dimethylpropanedioic acid
> <ALOGPS_LOGP>
0.22
> <JCHEM_LOGP>
0.7678833120000002
> <ALOGPS_LOGS>
0.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.502721330205223
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4934249814742135
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
28.063299999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.61e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dimethylmalonic acid
> <JCHEM_VEBER_RULE>
0
$$$$