Mrv1652308141918262D
13 12 0 0 0 0 999 V2000
-2.3349 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 3 1 0 0 0 0
11 7 1 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
M CHG 2 11 1 13 -1
M END
> <DATABASE_ID>
FDB093492
> <DATABASE_NAME>
foodb
> <SMILES>
C[N+](C)(C)CCCCC(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
> <INCHI_KEY>
MXNRLFUSFKVQSK-UHFFFAOYSA-N
> <FORMULA>
C9H20N2O2
> <MOLECULAR_WEIGHT>
188.271
> <EXACT_MASS>
188.152477892
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
21.65933520834328
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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>
2-amino-6-(trimethylammonio)hexanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093492
> <GENERIC_NAME>
Nε-trimethyllysine
$$$$