Molecule

ID:5597

General Information
Structure
Molecular Formula
C₁₅H₁₂ClFN₂O₄
Molecular Mass
338.7181832
Exact Mass
338.04696277
Charge
0
InChI
InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
InChIKey
RFOBTYLRURSVJE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O
Isomeric Smiles
COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
Calculated Properties
JChem
Acid pKa
7.1890197
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.996813
LogD (pH = 7.4)
2.593273
Log P
3.0057034
Molar Refractivity
83.2994
Polarizability
30.656744
Polar Surface Area
87.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.53
LOG S
-4.48
Solubility (Water)
1.13e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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