Molecule

ID:1330

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClFN₂O₃
Molecular Mass
360.7667632
Exact Mass
360.06769822
Charge
0
InChI
InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
InChIKey
CUCHJCMWNFEYOM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F
Isomeric Smiles
Clc1cc2C(=NC(C(=O)Nc2cc1)C(=O)OCC)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
9.48863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.085031
LogD (pH = 7.4)
4.081552
Log P
3.8517425
Molar Refractivity
92.4102
Polarizability
34.522354
Polar Surface Area
67.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.36
LOG S
-4.84
Solubility (Water)
5.25e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation