Mrv1652306031607262D          

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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM043917

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C)(N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3/t13-/m1/s1

> <INCHI_KEY>
IKVXBIIHQGXQRQ-CYBMUJFWSA-N

> <FORMULA>
C19H19ClFNO3

> <MOLECULAR_WEIGHT>
363.81

> <EXACT_MASS>
363.1037493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51386723887169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2R)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.641967889

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.164780055949658

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
94.24359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2R)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flamprop-M-isopropyl

> <CAS>
63782-90-1

$$$$