Mrv1572004251604252D          

 16 15  0  0  0  0            999 V2000
   -3.4771   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    1.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
CHEM007779

> <DATABASE_NAME>
chemdb

> <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/p-1

> <INCHI_KEY>
BQULAXAVRFIAHN-UHFFFAOYSA-M

> <FORMULA>
C11H15ClNO3

> <MOLECULAR_WEIGHT>
244.7

> <EXACT_MASS>
244.0745946

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.074183060734928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-3-ethoxy-3-oxopropyl)benzen-1-olate hydrochloride

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.2767517419999996

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505286555491349

> <JCHEM_PKA_STRONGEST_BASIC>
6.989435726847034

> <JCHEM_POLAR_SURFACE_AREA>
75.38000000000001

> <JCHEM_REFRACTIVITY>
67.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-3-ethoxy-3-oxopropyl)benzenolate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-TYROSINE ETHYL ESTER HYDROCHLORIDE

> <CAS>
4089-07-0

$$$$