Molecule

ID:4801

General Information
Structure
Molecular Formula
C₁₉H₁₇ClFN₃O₃
Molecular Mass
389.8079832
Exact Mass
389.09424732
Charge
0
InChI
InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
InChIKey
HPAFVLDARQIHPU-HNNXBMFYSA-N
Canonic Smiles
Fc1ccc(cc1)COc1nc(Cl)c2n(c1=O)[C@@H](C=C2)C(=O)N1CCCC1
Isomeric Smiles
Clc1nc(c(=O)n2c1C=C[C@H]2C(=O)N1CCCC1)OCc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
14.854869
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.386151
LogD (pH = 7.4)
2.386151
Log P
2.386151
Molar Refractivity
109.5404
Polarizability
37.060734
Polar Surface Area
62.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.66
LOG S
-4.13
Solubility (Water)
2.89e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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