Molecule

ID:14580

General Information
Structure
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c13-10-1-3-11(4-2-10)17-9-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
InChIKey
TYCJFZIWSCJVJW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNCC1)COc1ccc(cc1)Cl
Isomeric Smiles
N1(C(=O)COc2ccc(cc2)Cl)CCNCC1
Calculated Properties
JChem
Acid pKa
16.56325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2727032
LogD (pH = 7.4)
0.4413305
Log P
1.0020837
Molar Refractivity
65.7816
Polarizability
25.942694
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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