Mrv1652304062013432D          

 19 20  0  0  0  0            999 V2000
    1.3946   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    3.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    1.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    3.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    3.3177    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063892

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
AJHCSUXXECOXOY-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O3

> <MOLECULAR_WEIGHT>
261.2765

> <EXACT_MASS>
261.111341361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.630689749599117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.1930502369128337

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.70113814862232

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8161279857206654

> <JCHEM_PKA_STRONGEST_BASIC>
8.139572536240388

> <JCHEM_POLAR_SURFACE_AREA>
108.21

> <JCHEM_REFRACTIVITY>
69.00630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063892

> <GENERIC_NAME>
Glycyl-Tryptophan

$$$$