Mrv1652306172222162D
15 14 0 0 1 0 999 V2000
-1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9039 1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3829 1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.9552 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
9 8 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
9 14 1 1 0 0 0
9 15 1 1 0 0 0
M CHG 2 10 1 11 1
M END
> <DATABASE_ID>
MMDBc0056110
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)C(=O)C[NH2+]CCCCC[NH3+]
> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O3/c10-4-2-1-3-5-11-6-8(13)9(14)7-12/h9,11-12,14H,1-7,10H2/p+2/t9-/m1/s1
> <INCHI_KEY>
KPELHIULMZRUEN-SECBINFHSA-P
> <FORMULA>
C9H22N2O3
> <MOLECULAR_WEIGHT>
206.285
> <EXACT_MASS>
206.161945417
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
23.725171273934098
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5-azaniumylpentyl)[(3R)-3,4-dihydroxy-2-oxobutyl]azanium
> <JCHEM_LOGP>
-1.4557561446666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
14.369202271569211
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.546701728357693
> <JCHEM_PKA_STRONGEST_BASIC>
10.00869214013465
> <JCHEM_POLAR_SURFACE_AREA>
101.78
> <JCHEM_REFRACTIVITY>
76.8374
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5-ammoniopentyl)[(3R)-3,4-dihydroxy-2-oxobutyl]azanium
> <JCHEM_VEBER_RULE>
0
$$$$