
  Mrv0541 02231219082D          

  9  8  0  0  0  0            999 V2000
    0.1594   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -0.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01432

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

> <INCHI_KEY>
QYPPJABKJHAVHS-UHFFFAOYSA-N

> <FORMULA>
C5H14N4

> <MOLECULAR_WEIGHT>
130.1915

> <EXACT_MASS>
130.121846468

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.01380364533774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-aminobutyl)guanidine

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.1788910146666667

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.605114263747222

> <JCHEM_POLAR_SURFACE_AREA>
87.92

> <JCHEM_REFRACTIVITY>
48.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agmatine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01432

> <GENERIC_NAME>
Agmatine

> <SYNONYMS>
(4-aminobutyl)-Guanidine; (4-Aminobutyl)guanidine; 1-(4-Aminobutyl)guanidine; 1-Amino-4-guanidinobutane; 1-Amino-4-guanidobutane; 4-Guanidino-1-butanamine; Agmatine; Agmatinium; Argmatine; N-(4-Aminobutyl)guanidine; N-(Aminoiminomethyl)-1,4-Butanediamine; N-4-Aminobutylguanidine

$$$$
