Molecule

ID:61978

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O
Molecular Mass
254.75576
Exact Mass
254.11859092
Charge
0
InChI
InChI=1S/C13H18N2O.ClH/c16-13(12-7-8-14-10-12)15-9-6-11-4-2-1-3-5-11;/h1-5,12,14H,6-10H2,(H,15,16);1H
InChIKey
NIIDDGVTROIVEK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CNCC1)NCCc1ccccc1.Cl
Isomeric Smiles
C(=O)(C1CNCC1)NCCc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
16.037436
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2130919
LogD (pH = 7.4)
-1.8438389
Log P
1.0214387
Molar Refractivity
64.4068
Polarizability
25.229633
Polar Surface Area
41.13
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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