Mrv1652309272007352D
9 8 0 0 1 0 999 V2000
5.2224 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 0.3341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7935 -0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
5 3 1 1 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 6 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000132
> <DATABASE_NAME>
CDB
> <SMILES>
CC[C@H](C)[C@H](N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
> <INCHI_KEY>
AGPKZVBTJJNPAG-WHFBIAKZSA-N
> <FORMULA>
C6H13NO2
> <MOLECULAR_WEIGHT>
131.1729
> <EXACT_MASS>
131.094628665
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
14.11454343235902
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylpentanoic acid
> <ALOGPS_LOGP>
-1.73
> <JCHEM_LOGP>
-1.5084066056000942
> <ALOGPS_LOGS>
-0.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7913082723326537
> <JCHEM_PKA_STRONGEST_BASIC>
9.591345628135606
> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999
> <JCHEM_REFRACTIVITY>
34.093900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-isoleucine
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000132
> <GENERIC_NAME>
L-Isoleucine
$$$$