Molecule

ID:71109

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₃N₂O₂
Molecular Mass
341.57658
Exact Mass
339.95731051
Charge
0
InChI
InChI=1S/C14H7Cl3N2O2/c15-6-1-2-11-8(3-6)12(14(21)19-11)18-7-4-9(16)13(20)10(17)5-7/h1-5,20H,(H,18,19,21)
InChIKey
XOIWJYFGBIXWQS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)/C(=N/c1cc(Cl)c(c(c1)Cl)O)/C(=O)N2
Isomeric Smiles
N1C(=O)/C(=N\c2cc(c(c(c2)Cl)O)Cl)/c2cc(ccc12)Cl
Calculated Properties
JChem
Acid pKa
5.7025743
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.4127
LogD (pH = 7.4)
3.0667174
Log P
4.621871
Molar Refractivity
85.6159
Polarizability
31.1462
Polar Surface Area
61.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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