Mrv0541 02251208172D          

 16 15  0  0  1  0            999 V2000
   16.2000   -7.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9144   -7.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6288   -7.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6288   -8.2985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2000   -8.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3431   -7.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4856   -7.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4856   -6.2362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.3105   -6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6607   -6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4856   -5.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5456   -9.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591   -9.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864   -9.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2000   -9.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7571  -10.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  6  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
NP0092161

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
QJGJXKFJFRSERW-QMMMGPOBSA-N

> <FORMULA>
C10H19NO5

> <MOLECULAR_WEIGHT>
233.2616

> <EXACT_MASS>
233.126322723

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.762413006667607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(3-hydroxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-5.026615947471745

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.733619355079838

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0520995188305164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.477915178250913

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
79.0384

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(3-hydroxypropanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0092161

> <GENERIC_NAME>
Hydroxypropionylcarnitine

$$$$