Molecule

ID:4738

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄ClFN₂O₄
Molecular Mass
364.7554632
Exact Mass
364.06261284
Charge
0
InChI
InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
InChIKey
LBMZLHCAPBBOFS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(=O)O)CNc1cc(Cl)c(cc1C(=O)C)F
Isomeric Smiles
CC(=O)c1cc(c(cc1NCC(=O)Nc1ccccc1C(=O)O)Cl)F
Calculated Properties
JChem
Acid pKa
3.5576227
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.6840742
LogD (pH = 7.4)
0.2629244
Log P
3.6202862
Molar Refractivity
93.2939
Polarizability
33.72658
Polar Surface Area
95.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.85
LOG S
-4.83
Solubility (Water)
5.43e-03 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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