Molecule

ID:84392

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂N₃O
Molecular Mass
248.10914
Exact Mass
247.02791735
Charge
0
InChI
InChI=1S/C9H11Cl2N3O/c1-5(2)12-9(15)13-6-3-7(10)14-8(11)4-6/h3-5H,1-2H3,(H2,12,13,14,15)
InChIKey
AQXCXRGGBRZGLH-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)Nc1cc(Cl)nc(c1)Cl)C
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)NC(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.542257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3052409
LogD (pH = 7.4)
2.305238
Log P
2.3052409
Molar Refractivity
63.2371
Polarizability
23.101728
Polar Surface Area
54.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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