Molecule

ID:50523

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H15ClN2O/c1-7-8(5-6-13-9(7)12)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKey
WICFYEIKXTVWJR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccnc(c1C)Cl
Isomeric Smiles
c1cnc(c(c1NC(=O)C(C)(C)C)C)Cl
Calculated Properties
JChem
Acid pKa
13.233677
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.130216
LogD (pH = 7.4)
3.1304598
Log P
3.1304634
Molar Refractivity
63.3738
Polarizability
23.540691
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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