Molecule

ID:33516

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂
Molecular Mass
279.72216
Exact Mass
279.07745438
Charge
0
InChI
InChI=1S/C13H14ClN3O2/c1-8(2)15-13(18)10-5-3-4-9(6-10)12-16-11(7-14)19-17-12/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKey
BEUDZRIUDJCYPA-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1cccc(c1)C(=O)NC(C)C
Isomeric Smiles
n1c(noc1CCl)c1cc(C(=O)NC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
14.80286
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7076976
LogD (pH = 7.4)
2.7076979
Log P
2.7076979
Molar Refractivity
84.4216
Polarizability
27.775818
Polar Surface Area
68.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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