Mrv1572004221604282D          

  9  9  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018028

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCN1CCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9)

> <INCHI_KEY>
PODSUMUEKRUDEI-UHFFFAOYSA-N

> <FORMULA>
C5H11N3O

> <MOLECULAR_WEIGHT>
129.163

> <EXACT_MASS>
129.090211986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.517022383042576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-ol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.3375382394913617

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.287750319275343

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000026693339

> <JCHEM_POLAR_SURFACE_AREA>
61.849999999999994

> <JCHEM_REFRACTIVITY>
34.733200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-aminoethyl)-4,5-dihydroimidazol-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2-Aminoethyl)imidazolidin-2-one

> <CAS>
6281-42-1

$$$$