Mrv1572004191604282D          

  7  7  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   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
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015461

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CNCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c6-3-1-5-2-4(3)7/h3-7H,1-2H2

> <INCHI_KEY>
JCZPOYAMKJFOLA-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.121

> <EXACT_MASS>
103.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.208487941395216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.625073299

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.9491201556535

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50905679619008

> <JCHEM_PKA_STRONGEST_BASIC>
9.85777195724883

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
24.649399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-(2-aminomethylethyl)-.omega.-(2-aminomethylethoxy)-

> <CAS>
9046-10-0

$$$$