Mrv0541 02241209412D          

 21 22  0  0  0  0            999 V2000
   -1.6957   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -2.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032828

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
OVEAWSPZRGBTSS-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O5

> <MOLECULAR_WEIGHT>
290.2714

> <EXACT_MASS>
290.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.89197540605339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8874520950000001

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205958104902131

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5150888337811983

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053641428002946

> <JCHEM_POLAR_SURFACE_AREA>
119.49

> <JCHEM_REFRACTIVITY>
71.9907

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Malonyltryptophan

> <CAS>
29399-11-9

$$$$