Molecule

ID:11435

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c13-9-12(16)14-10-3-1-2-4-11(10)15-5-7-17-8-6-15/h1-4H,5-9H2,(H,14,16)
InChIKey
BSNSJNSHLAAUEI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1N1CCOCC1
Isomeric Smiles
N1(c2c(NC(=O)CCl)cccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
13.195888
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6378416
LogD (pH = 7.4)
1.6378428
Log P
1.6378434
Molar Refractivity
69.1773
Polarizability
25.536293
Polar Surface Area
41.57
Rotatable Bonds
3
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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