Mrv0541 05311207062D
11 10 0 0 0 0 999 V2000
-1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4454 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 6 0 0 0
6 3 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
9 7 2 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
5 11 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001358
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](C)(C(C)=O)C(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1
> <INCHI_KEY>
FNENWZWNOPCZGK-RXMQYKEDSA-N
> <FORMULA>
C7H12O3
> <MOLECULAR_WEIGHT>
144.1684
> <EXACT_MASS>
144.07864425
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
15.277809596510687
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl (2R)-2-methyl-3-oxobutanoate
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
1.0441965433333338
> <ALOGPS_LOGS>
-0.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.503348647820367
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0027444188054115
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
36.6311
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.92e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2R)-2-methyl-3-oxobutanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20553
> <GENERIC_NAME>
Ethyl-2-methylacetoacetate
$$$$