Mrv0541 02231220332D          

 11 10  0  0  0  0            999 V2000
   10.5911  -20.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160  -20.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907  -18.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786  -20.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8284  -19.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0658  -18.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3031  -18.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537  -20.9065    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6533  -19.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1280  -18.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907  -17.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
HMDB0006078

> <DATABASE_NAME>
hmdb

> <SMILES>
[NH3+]CCCCNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1

> <INCHI_KEY>
BTSHXVLJDRJCMM-UHFFFAOYSA-O

> <FORMULA>
C7H17N2O2

> <MOLECULAR_WEIGHT>
161.2221

> <EXACT_MASS>
161.129002798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.474893165728353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-azaniumylbutyl)amino]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-3.437169972228818

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0456176610881665

> <JCHEM_PKA_STRONGEST_BASIC>
10.68879594603231

> <JCHEM_POLAR_SURFACE_AREA>
76.97

> <JCHEM_REFRACTIVITY>
54.23

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-ammoniobutyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0006078

> <GENERIC_NAME>
Putreanine

> <SYNONYMS>
N-(2-Carboxyethyl)putrescine; N-(4-Aminobutyl)-3-aminopropionic acid; N-(4-Aminobutyl)-beta-Alanine

$$$$