Mrv1652309042000412D          

 12 11  0  0  0  0            999 V2000
10002.177510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.462410001.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.747210001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.033010001.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.318510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.604310001.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.318510002.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.892610001.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.605510001.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.320610001.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.605510002.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.892610000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005077

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
SRXKAYJJGAAOBP-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.1977

> <EXACT_MASS>
174.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.094754850427144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-acetamidopentanoic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-3.5982506063110407

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.93311034050609

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.353047315697068

> <JCHEM_PKA_STRONGEST_BASIC>
9.225136594416627

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
42.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(delta)-acetylornithine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005077

> <GENERIC_NAME>
N5-Acetylornithine

$$$$