Molecule

ID:33513

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₃O₂
Molecular Mass
277.70628
Exact Mass
277.06180432
Charge
0
InChI
InChI=1S/C13H12ClN3O2/c14-7-11-16-12(17-19-11)8-2-1-3-9(6-8)13(18)15-10-4-5-10/h1-3,6,10H,4-5,7H2,(H,15,18)
InChIKey
BFURIOKWUKTPOE-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1cccc(c1)C(=O)NC1CC1
Isomeric Smiles
n1c(noc1CCl)c1cc(C(=O)NC2CC2)ccc1
Calculated Properties
JChem
Acid pKa
14.795188
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.383203
LogD (pH = 7.4)
2.3832033
Log P
2.3832033
Molar Refractivity
82.4654
Polarizability
27.061665
Polar Surface Area
68.02
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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