Mrv0541 02231219032D          

 13 12  0  0  1  0            999 V2000
   -2.1032    0.1897    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -0.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1826    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.2241    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
> <DATABASE_ID>
BMDB0001325

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
MXNRLFUSFKVQSK-QMMMGPOBSA-N

> <FORMULA>
C9H20N2O2

> <MOLECULAR_WEIGHT>
188.2673

> <EXACT_MASS>
188.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.554315786682526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(trimethylazaniumyl)hexanoate

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-6.198754912366285

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.407558396399148

> <JCHEM_PKA_STRONGEST_BASIC>
9.526420173475088

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
74.62950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
n-trimethyllysine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001325

> <GENERIC_NAME>
N6,N6,N6-Trimethyl-L-lysine

> <SYNONYMS>
(S)-2-amino-6-(trimethylammonio)hexanoate; (S)-2-amino-6-(trimethylammonio)hexanoic acid; delta-trimethyllysine; epsilon-N-trimethyl-L-lysine; epsilon-trimethyl-L-lysine; N(6),N(6),N(6)-trimethyl-L-lysine; N6,N6,N6-trimethyl-L-lysine; S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium; trimethyllysine

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