Molecule

ID:60895

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₅O
Molecular Mass
277.70958
Exact Mass
277.07303771
Charge
0
InChI
InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-5-3-2-4-8(9)13/h2-6H,1H3,(H4,14,15,16,17,18,19)
InChIKey
OHDLATVYLRNVPG-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccccc1Cl)Nc1[nH]c(C)cc(=O)n1
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
8.774314
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.49515504
LogD (pH = 7.4)
0.9673056
Log P
1.299654
Molar Refractivity
85.62
Polarizability
27.26249
Polar Surface Area
89.37
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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