Molecule

ID:45895

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c15-12(11-2-1-5-14-8-11)16-9-10-3-6-13-7-4-10;/h1-2,5,8,10,13H,3-4,6-7,9H2;1H
InChIKey
IQILHYIBSWFMAL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)OCC1CCNCC1.Cl
Isomeric Smiles
C(=O)(c1cnccc1)OCC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3701594
LogD (pH = 7.4)
-1.9072671
Log P
0.8634093
Molar Refractivity
60.9008
Polarizability
23.857737
Polar Surface Area
51.22
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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