Mrv1652309042000292D          

 12 11  0  0  0  0            999 V2000
 9985.2638 9984.9480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.2638 9984.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9983.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6947 9984.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9982.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6947 9984.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9792 9986.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5493 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8351 9984.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1208 9985.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.4066 9984.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000493

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
JRLGPAXAGHMNOL-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.1977

> <EXACT_MASS>
174.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93686154192374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.5996013357873164

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840829091959762

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8153807321669744

> <JCHEM_PKA_STRONGEST_BASIC>
9.904255219393407

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(2)-acetyl-L-ornithine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03357

> <GENERIC_NAME>
N-Acetylornithine

$$$$