Molecule

ID:43080

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₂
Molecular Mass
265.69558
Exact Mass
265.06180432
Charge
0
InChI
InChI=1S/C12H12ClN3O2/c13-11-7-9(16-5-3-14-8-16)1-2-10(11)12(18)15-4-6-17/h1-3,5,7-8,17H,4,6H2,(H,15,18)
InChIKey
MJHLWQVUMJSRCH-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1Cl)n1cncc1
Isomeric Smiles
c1(c(cc(n2cncc2)cc1)Cl)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
14.08537
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7075026
LogD (pH = 7.4)
-0.104545146
Log P
-0.0666
Molar Refractivity
79.0786
Polarizability
26.467377
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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