Mrv0541 02241203392D          

 10  9  0  0  1  0            999 V2000
   17.6359  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   -9.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   -8.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4608  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6983   -9.4408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6983   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733  -10.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107  -10.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   -7.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   -8.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040647

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](N)C[C@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

> <INCHI_KEY>
NGDLSXMSQYUVSJ-WHFBIAKZSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.1876

> <EXACT_MASS>
146.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.576979154372966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5S)-3,5-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.53

> <JCHEM_LOGP>
-3.5349171218929025

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.248886209739101

> <JCHEM_PKA_STRONGEST_BASIC>
10.749562037886385

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.607

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-erythro-3,5-diaminohexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3S,5S)-3,5-Diaminohexanoate

> <CAS>
17027-83-7

$$$$