Molecule

ID:85971

General Information
Structure
Molecular Formula
C₁₃H₇Cl₃N₂O₂
Molecular Mass
329.56588
Exact Mass
327.95731051
Charge
0
InChI
InChI=1S/C13H7Cl3N2O2/c14-9-4-8(5-10(15)6-9)7-18-20-13(19)11-2-1-3-17-12(11)16/h1-7H
InChIKey
TYVKGLZHTWZGEE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(/C=N/OC(=O)c2cccnc2Cl)cc(c1)Cl
Isomeric Smiles
N(=C\c1cc(cc(c1)Cl)Cl)/OC(=O)c1cccnc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.706932
LogD (pH = 7.4)
4.706934
Log P
4.706934
Molar Refractivity
79.6045
Polarizability
29.981785
Polar Surface Area
51.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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