Mrv1652304062014052D          

 16 16  0  0  0  0            999 V2000
 9998.937910000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6525 9999.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.366410000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0818 9999.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.797210000.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5105 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.225910000.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5105 9999.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410001.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6525 9999.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2230 9999.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.508610000.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7941 9999.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7940 9999.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5085 9998.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2231 9999.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064023

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
GLUBLISJVJFHQS-VIFPVBQESA-N

> <FORMULA>
C11H14N2O3

> <MOLECULAR_WEIGHT>
222.244

> <EXACT_MASS>
222.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.764249288715025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-phenylpropanamido]acetic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-2.292126300574983

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.399565245921018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.709022259922749

> <JCHEM_PKA_STRONGEST_BASIC>
8.010007600994834

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
57.91980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-phenylpropanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064023

> <GENERIC_NAME>
Phenylalanylglycine

$$$$