Molecule

ID:86237

General Information
Structure
Molecular Formula
C₁₃H₈Cl₃N₃O
Molecular Mass
328.58112
Exact Mass
326.97329493
Charge
0
InChI
InChI=1S/C13H8Cl3N3O/c14-10-2-1-3-11(15)9(10)7-18-19-13(20)8-4-5-12(16)17-6-8/h1-7H,(H,19,20)
InChIKey
KBMNZDDTZRXECU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)C(=O)N/N=C/c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(ccc(c1)C(=O)N/N=C/c1c(cccc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.584988
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7777412
LogD (pH = 7.4)
3.7752695
Log P
3.7777736
Molar Refractivity
81.5543
Polarizability
30.222124
Polar Surface Area
54.35
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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