Mrv1652307072020232D          

 16 15  0  0  0  0            999 V2000
   -1.3584   -0.1993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6441   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.0358    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7907    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.8610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
  4 16  1  0  0  0  0
M  CHG  2   8   1  14  -1
M  END
> <DATABASE_ID>
CHEM034949

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1

> <INCHI_KEY>
LRCNOZRCYBNMEP-SECBINFHSA-N

> <FORMULA>
C11H21NO4

> <MOLECULAR_WEIGHT>
231.292

> <EXACT_MASS>
231.14705816

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.64310573657653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-3.202858512471745

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.268923893967359

> <JCHEM_PKA_STRONGEST_BASIC>
-7.089988723429431

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
81.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isobutyryl-L-carnitine

> <CAS>
25518-49-4

$$$$