Molecule

ID:72295

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇Cl₂N₃O
Molecular Mass
256.08808
Exact Mass
254.99661722
Charge
0
InChI
InChI=1S/C10H7Cl2N3O/c11-7-2-1-6(5-8(7)12)14-10(16)9-3-4-13-15-9/h1-5H,(H,13,15)(H,14,16)
InChIKey
VTCSLYLNYRCXQP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]cc1)Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
[nH]1nc(cc1)C(=O)Nc1ccc(c(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.855939
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.963235
LogD (pH = 7.4)
2.9618032
Log P
2.9632542
Molar Refractivity
64.5165
Polarizability
23.616865
Polar Surface Area
57.78
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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