Mrv0541 02241221452D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000445

> <DATABASE_NAME>
foodb

> <SMILES>
Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H

> <INCHI_KEY>
BQULAXAVRFIAHN-UHFFFAOYSA-N

> <FORMULA>
C11H16ClNO3

> <MOLECULAR_WEIGHT>
245.703

> <EXACT_MASS>
245.08187109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.198083391337978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

> <JCHEM_LOGP>
1.2767517419999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505286555491349

> <JCHEM_PKA_STRONGEST_BASIC>
6.989435726847035

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
56.614900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine, ethyl ester hydrochloride

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000445

> <GENERIC_NAME>
L-Tyrosine ethyl ester hydrochloride

$$$$