Mrv1652303102016452D          

 13 12  0  0  0  0            999 V2000
10002.472510001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.187710001.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.900610001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.615710001.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.900610002.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.187710000.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.757610001.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.041910001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.327710001.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.613210001.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.899010001.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.182610001.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.613210002.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004224

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCCNC(=N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
FQWRAVYMZULPNK-BYPYZUCNSA-N

> <FORMULA>
C6H14N4O3

> <MOLECULAR_WEIGHT>
190.2004

> <EXACT_MASS>
190.106590334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.892284573839312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(Z)-N''-hydroxycarbamimidamido]pentanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-3.8536940164346847

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.342214796199041

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1966173561333404

> <JCHEM_PKA_STRONGEST_BASIC>
9.234696953279306

> <JCHEM_POLAR_SURFACE_AREA>
133.95999999999998

> <JCHEM_REFRACTIVITY>
45.2728

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-[(Z)-N''-hydroxycarbamimidamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004224

> <GENERIC_NAME>
N-(o)-Hydroxyarginine

> <SYNONYMS>
N-(G)-Hydroxyarginine; N-(omega)-Hydroxyarginine

$$$$