Molecule

ID:84393

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂N₃O
Molecular Mass
262.13572
Exact Mass
261.04356741
Charge
0
InChI
InChI=1S/C10H13Cl2N3O/c1-10(2,3)15-9(16)13-6-4-7(11)14-8(12)5-6/h4-5H,1-3H3,(H2,13,14,15,16)
InChIKey
AWTISXLCFXPEDI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)NC(C)(C)C
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)NC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.525439
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5858176
LogD (pH = 7.4)
2.5858145
Log P
2.5858176
Molar Refractivity
67.8753
Polarizability
24.925436
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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