Mrv1652309042000132D
12 11 0 0 1 0 999 V2000
-0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
4 5 1 0 0 0 0
5 12 1 1 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
1 8 1 0 0 0 0
7 8 1 0 0 0 0
9 4 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000198
> <DATABASE_NAME>
M2MDB
> <SMILES>
N[C@@H](CCCNC(N)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
> <INCHI_KEY>
RHGKLRLOHDJJDR-BYPYZUCNSA-N
> <FORMULA>
C6H13N3O3
> <MOLECULAR_WEIGHT>
175.1857
> <EXACT_MASS>
175.095691297
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
17.34757818367823
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-5-(carbamoylamino)pentanoic acid
> <ALOGPS_LOGP>
-3.27
> <JCHEM_LOGP>
-3.9319578381140263
> <ALOGPS_LOGS>
-0.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.333969157335531
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2682474980163243
> <JCHEM_PKA_STRONGEST_BASIC>
9.225134668659093
> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998
> <JCHEM_REFRACTIVITY>
41.329
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.18e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-citrulline
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00904
> <GENERIC_NAME>
Citrulline
$$$$