Molecule

ID:61048

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O₂
Molecular Mass
291.73286
Exact Mass
291.07745438
Charge
0
InChI
InChI=1S/C14H14ClN3O2/c1-3-20-13(19)12-8-16-14(17-9(12)2)18-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKey
MVTUIVLRWDMZJU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)Nc1ccc(cc1)Cl
Isomeric Smiles
c1(c(nc(nc1)Nc1ccc(Cl)cc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.336279
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.264108
LogD (pH = 7.4)
3.2641416
Log P
3.264147
Molar Refractivity
77.3247
Polarizability
29.19041
Polar Surface Area
64.11
Rotatable Bonds
5
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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