Molecule

ID:28394

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₂
Molecular Mass
265.69558
Exact Mass
265.06180432
Charge
0
InChI
InChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKey
VANLIIHBSYLYJL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
c1(c(n(nc1C)Cc1ccc(Cl)cc1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0004685
LogD (pH = 7.4)
3.0005383
Log P
3.0005393
Molar Refractivity
81.4447
Polarizability
25.808926
Polar Surface Area
63.64
Rotatable Bonds
3
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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