Mrv0541 02241211282D          

 15 16  0  0  0  0            999 V2000
    2.3094   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027083

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC(=O)CCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O/c1-13-12(15)7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)

> <INCHI_KEY>
YRFPBFOOZPGAAH-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O

> <MOLECULAR_WEIGHT>
202.2524

> <EXACT_MASS>
202.11061308

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.447774220202383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-N-methylpropanamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.5710582153333328

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.75770265377386

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.934849683199065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9829182710392156

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
59.772000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-N-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Methyl-1H-indole-3-propanamide

> <CAS>
69397-85-9

$$$$