Molecule

ID:47250

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₂
Molecular Mass
270.75516
Exact Mass
270.11350554
Charge
0
InChI
InChI=1S/C13H18N2O2.ClH/c1-10(16)15-11-2-4-12(5-3-11)17-13-6-8-14-9-7-13;/h2-5,13-14H,6-9H2,1H3,(H,15,16);1H
InChIKey
DSIMWTDKCZRXKR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)OC1CCNCC1.Cl
Isomeric Smiles
C(=O)(Nc1ccc(OC2CCNCC2)cc1)C.Cl
Calculated Properties
JChem
Acid pKa
14.96762
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5103555
LogD (pH = 7.4)
-1.666037
Log P
0.6970431
Molar Refractivity
67.5406
Polarizability
25.886614
Polar Surface Area
50.36
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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