Molecule

ID:82176

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c1-8-10(7-13-16)11(12)15(14-8)9-5-3-2-4-6-9/h2-7,16H,1H3
InChIKey
FXCSSKUVKXTGJN-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1c(C)nn(c1Cl)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(c(/C=N/O)c(n1)C)Cl
Calculated Properties
JChem
Acid pKa
8.112548
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2303343
LogD (pH = 7.4)
2.1548665
Log P
2.231472
Molar Refractivity
64.2228
Polarizability
24.336704
Polar Surface Area
50.41
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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