Mrv1652303102016522D          

 15 16  0  0  0  0            999 V2000
    8.6365   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219   -8.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9219  -10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -8.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060   -9.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -9.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760   -7.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380   -6.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449   -6.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860   -6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0350   -8.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021907

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CC1=CNC2=CC=CC=C12)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)

> <INCHI_KEY>
JLSKPBDKNIXMBS-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.2404

> <EXACT_MASS>
203.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.61068172887237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3694344323333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.79051814205109

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949795138253851

> <JCHEM_PKA_STRONGEST_BASIC>
7.966191419613276

> <JCHEM_POLAR_SURFACE_AREA>
84.9

> <JCHEM_REFRACTIVITY>
58.025000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tryptophan amide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tryptophanamide

> <CAS>
20696-57-5

$$$$