Mrv1652303192001323D          

 10  9  0  0  0  0            999 V2000
    1.3841    0.4649   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.6071   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -0.1126    0.4648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7484   -1.4454    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.9445    2.1023 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5594   -2.2341    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.0161   -0.0583 N   0  3  2  0  0  0  0  0  0  0  0  0
   -1.1140   -0.6931   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    1.4044   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.5733    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
CDB000360

> <DATABASE_NAME>
CDB

> <SMILES>
CC[C@H](C([O-])=O)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3/t6-/m1/s1

> <INCHI_KEY>
JWNWCEAWZGLYTE-ZCFIWIBFSA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.202

> <EXACT_MASS>
145.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.847379616939719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.4028972051384123

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4991393456393407

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
61.841300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000360

> <GENERIC_NAME>
Isoleucine betaine

$$$$