Molecule

ID:84351

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₂N₃O
Molecular Mass
296.15194
Exact Mass
295.02791735
Charge
0
InChI
InChI=1S/C13H11Cl2N3O/c14-11-6-10(7-12(15)18-11)17-13(19)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,17,18,19)
InChIKey
JLXRRWJXNAJLPY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)NCc1ccccc1
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)NCc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
12.532485
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.256331
LogD (pH = 7.4)
3.256328
Log P
3.2563312
Molar Refractivity
78.6823
Polarizability
28.947842
Polar Surface Area
54.02
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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