Molecule

ID:84404

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂N₃O
Molecular Mass
282.12536
Exact Mass
281.01226728
Charge
0
InChI
InChI=1S/C12H9Cl2N3O/c13-10-6-9(7-11(14)17-10)16-12(18)15-8-4-2-1-3-5-8/h1-7H,(H2,15,16,17,18)
InChIKey
YXYLVRQKBVURJR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)Nc1ccccc1
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)Nc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
11.050057
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.5494254
LogD (pH = 7.4)
3.549334
Log P
3.5494266
Molar Refractivity
75.6281
Polarizability
27.107756
Polar Surface Area
54.02
Rotatable Bonds
2
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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