
  Mrv0541 02231219442D          

 10  9  0  0  0  0            999 V2000
   23.7415  -13.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1706  -13.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5995   -9.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1706   -9.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8850  -10.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1706  -10.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1706  -11.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4560  -11.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8850   -9.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4560  -12.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03464

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

> <INCHI_KEY>
TUHVEAJXIMEOSA-UHFFFAOYSA-N

> <FORMULA>
C5H11N3O2

> <MOLECULAR_WEIGHT>
145.1597

> <EXACT_MASS>
145.085126611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.705032842962398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(diaminomethylidene)amino]butanoic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.654531034416961

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23994567518324

> <JCHEM_PKA_STRONGEST_BASIC>
12.068589169762964

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
35.879599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(diaminomethylidene)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03464

> <GENERIC_NAME>
4-Guanidinobutanoic acid

> <SYNONYMS>
4-(Carbamimidamido)butanoate; 4-(Carbamimidamido)butanoic acid; 4-Guanidinobutanoate; 4-Guanidinobutanoic acid; 4-Guanidinobutyrate; 4-Guanidinobutyric acid; gamma-Guanidinobutyrate; gamma-Guanidinobutyric acid

$$$$
