Mrv0541 02241218012D          

 21 22  0  0  0  0            999 V2000
    2.1443    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -0.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    2.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032015

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)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>
VAFNMNRKDDAKRM-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O5

> <MOLECULAR_WEIGHT>
290.2714

> <EXACT_MASS>
290.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18168812826304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]butanedioic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.531425191

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.520219862773287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7408154764353134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6883227075491307

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
71.7849

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-N-(1H-Indol-3-ylacetyl)aspartic acid

> <CAS>
2456-73-7

$$$$