Molecule

ID:43231

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₂
Molecular Mass
265.69558
Exact Mass
265.06180432
Charge
0
InChI
InChI=1S/C12H12ClN3O2/c13-11-8-9(16-6-1-4-15-16)2-3-10(11)12(18)14-5-7-17/h1-4,6,8,17H,5,7H2,(H,14,18)
InChIKey
GSAZJKOCCNFENH-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1Cl)n1cccn1
Isomeric Smiles
c1(c(cc(n2nccc2)cc1)Cl)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
13.970076
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0472661
LogD (pH = 7.4)
1.0473225
Log P
1.0473233
Molar Refractivity
69.4919
Polarizability
26.459496
Polar Surface Area
67.15
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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