Mrv1652304202022152D          

 13 12  0  0  0  0            999 V2000
 9998.1805 9996.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4668 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7529 9996.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0388 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3247 9996.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6105 9996.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1805 9997.5323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9997.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6100 9997.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9998.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6100 9996.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9995.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034867

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
VEYYWZRYIYDQJM-ZETCQYMHSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.961306276615304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-acetamidohexanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.154849831228551

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.916998108448613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8943963051732786

> <JCHEM_PKA_STRONGEST_BASIC>
10.205475361447382

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
47.2533

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nα-acetyllysine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Alpha-acetyllysine

> <CAS>
1946-82-3

$$$$