Mrv1652304062013432D          

 17 17  0  0  0  0            999 V2000
10000.740010001.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.454810001.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.454810000.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.1675 9999.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.882410000.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5951 9999.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.1675 9999.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.167510001.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.882410001.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.167510002.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8846 9999.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.028410001.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.313910001.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.599310001.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.599310000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3137 9999.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.028410000.3327    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  1  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063893

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
XBGGUPMXALFZOT-VIFPVBQESA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.582315751147053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.5963756908663376

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52296128261458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3967230311030994

> <JCHEM_PKA_STRONGEST_BASIC>
8.121183176199642

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
59.900700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063893

> <GENERIC_NAME>
Glycyltyrosine

$$$$