Molecule

ID:55683

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂N₃O
Molecular Mass
262.13572
Exact Mass
261.04356741
Charge
0
InChI
InChI=1S/C10H11N3O.2ClH/c11-7-8-6-10(14)13(12-8)9-4-2-1-3-5-9;;/h1-6,12H,7,11H2;2*1H
InChIKey
OLBWWERRVKULCO-UHFFFAOYSA-N
Canonic Smiles
NCc1[nH]n(c(=O)c1)c1ccccc1.Cl.Cl
Isomeric Smiles
n1(c(=O)cc([nH]1)CN)c1ccccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
7.6797957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6422322
LogD (pH = 7.4)
-1.2489854
Log P
-0.96726257
Molar Refractivity
65.3362
Polarizability
20.577604
Polar Surface Area
58.36
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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