Molecule

ID:716

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClFN₂O₂
Molecular Mass
334.7725432
Exact Mass
334.08843366
Charge
0
InChI
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+
InChIKey
DWEQWXSKOHHBNT-SAPNQHFASA-N
Canonic Smiles
NC(=O)CCCN/C(=C/1\C=C(F)C=CC1=O)/c1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(/C(=C\2/C=C(F)C=CC2=O)/NCCCC(=O)N)cc1
Calculated Properties
JChem
Acid pKa
15.315554
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7826178
LogD (pH = 7.4)
1.7963965
Log P
1.796575
Molar Refractivity
91.2219
Polarizability
33.218235
Polar Surface Area
72.19
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-4.88
Solubility (Water)
4.42e-03 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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