Molecule

ID:5996

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClFN₂O₂
Molecular Mass
330.7407832
Exact Mass
330.05713353
Charge
0
InChI
InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKey
NOVPOXGMADEKPP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1Oc1ccccc1)F)Cc1ccc(=O)[nH]n1
Isomeric Smiles
c1cccc(c1)Oc1c(ccc(c1F)Cc1ccc(=O)[nH]n1)Cl
Calculated Properties
JChem
Acid pKa
10.3867035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.78447
LogD (pH = 7.4)
3.7840796
Log P
3.784476
Molar Refractivity
86.4213
Polarizability
32.416992
Polar Surface Area
50.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.92
LOG S
-5.06
Solubility (Water)
2.89e-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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