Mrv0541 02241220482D          

  9  9  0  0  0  0            999 V2000
   -1.7973   -5.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -6.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007311

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

> <INCHI_KEY>
AEJPPSRYXGEVDT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.1525

> <EXACT_MASS>
123.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.408483199830956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1H-pyrrol-2-yl)propan-1-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.2313144179999997

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.71086042494708

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024882561454646

> <JCHEM_PKA_STRONGEST_BASIC>
-7.823673910669905

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
35.724000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propanone, 1-pyrrol-2-yl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-PROPIONYLPYRROLE

> <CAS>
1073-26-3

$$$$