Mrv2104 05262318362D
11 10 0 0 0 0 999 V2000
0.6336 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 5 1 0 0 0 0
11 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338565
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCOC(=O)C(O)C(C)CC
> <INCHI_IDENTIFIER>
InChI=1/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3
> <INCHI_KEY>
TXLBCYISDOYPIH-UHFFFAOYNA-N
> <FORMULA>
C8H16O3
> <MOLECULAR_WEIGHT>
160.213
> <EXACT_MASS>
160.109944375
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
17.71846621083775
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 2-hydroxy-3-methylpentanoate
> <JCHEM_LOGP>
1.3629363790000002
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.482497452350692
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8999556143418075
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
41.9541
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-hydroxy-3-methylpentanoate
> <JCHEM_VEBER_RULE>
0
$$$$