Mrv1652305142023402D          

  9  8  0  0  0  0            999 V2000
 9991.1554 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4411 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8691 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5842 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0122 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9992.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2993 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0124 9991.3205    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>
HMDB0033458

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)

> <INCHI_KEY>
YANFYYGANIYHGI-UHFFFAOYSA-N

> <FORMULA>
C5H13N3O

> <MOLECULAR_WEIGHT>
131.1762

> <EXACT_MASS>
131.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58631156865809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)urea

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.3598191946666665

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.847533757470934

> <JCHEM_PKA_STRONGEST_BASIC>
9.904072076833382

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
35.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamoylputrescine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0033458

> <GENERIC_NAME>
N-Carbamoylputrescine

> <SYNONYMS>
(4-aminobutyl)-Urea; 1-(4-Aminobutyl)urea; N-Carbamoylputrescine

$$$$