Molecule

ID:80988

General Information
Structure
Molecular Formula
C₁₃H₁₀Cl₃N₃O
Molecular Mass
330.597
Exact Mass
328.988945
Charge
0
InChI
InChI=1S/C13H10Cl3N3O/c14-11(15)12(16)18-13(20)17-9-5-1-2-6-10(9)19-7-3-4-8-19/h1-8H,(H2,17,18,20)
InChIKey
ZZKGBWZEKTUDJB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1n1cccc1)NC(=C(Cl)Cl)Cl
Isomeric Smiles
N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(cccc1)n1cccc1
Calculated Properties
JChem
Acid pKa
11.686278
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.8291998
LogD (pH = 7.4)
3.829179
Log P
3.8292
Molar Refractivity
113.1888
Polarizability
31.51551
Polar Surface Area
46.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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