Mrv0541 02231219392D          

 12 11  0  0  1  0            999 V2000
   13.8891   -8.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1759   -8.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1746   -9.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1759   -7.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   -9.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4615   -9.2262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8891   -7.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4615  -10.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3180   -8.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7470   -8.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0324   -9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8904   -9.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023114

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1

> <INCHI_KEY>
BMFMQGXDDJALKQ-BYPYZUCNSA-N

> <FORMULA>
C6H13N3O3

> <MOLECULAR_WEIGHT>
175.1857

> <EXACT_MASS>
175.095691297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5010766355464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-hydroxypentanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0270309881396265

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.287251161645713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.670720085706203

> <JCHEM_PKA_STRONGEST_BASIC>
12.37431690135297

> <JCHEM_POLAR_SURFACE_AREA>
119.43

> <JCHEM_REFRACTIVITY>
52.26560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argininic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023114

> <GENERIC_NAME>
Argininic acid

$$$$