Propionylglycine.mol
  Mrv0541 02231218462D          

 15 14  0  0  0  0            999 V2000
   -0.4125   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.0164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.7309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  2  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  0  0  0  0
M  CHG  2   4   1  15  -1
M  END
> <DATABASE_ID>
FDB022268

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
UFAHZIUFPNSHSL-UHFFFAOYSA-N

> <FORMULA>
C10H19NO4

> <MOLECULAR_WEIGHT>
217.2622

> <EXACT_MASS>
217.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.721274988631023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.7458447908050787

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185139998188834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.054133284063387

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
77.26370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionyl-L-carnitine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022268

> <GENERIC_NAME>
Propionylcarnitine

$$$$