Molecule

ID:43974

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-11-10(7-17)12(16-8-15-11)14-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,15,16)
InChIKey
NINSSJVSRWWSNV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(ncnc1Cl)NCc1ccccc1
Isomeric Smiles
c1(c(ncnc1Cl)NCc1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
15.963385
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0279493
LogD (pH = 7.4)
3.0281656
Log P
3.0281684
Molar Refractivity
70.2923
Polarizability
24.973158
Polar Surface Area
54.88
Rotatable Bonds
4
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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