Molecule

ID:45899

General Information
Structure
Molecular Formula
C₁₁H₁₅ClN₂O₂
Molecular Mass
242.702
Exact Mass
242.08220541
Charge
0
InChI
InChI=1S/C11H14N2O2.ClH/c14-11(10-2-1-4-12-7-10)15-8-9-3-5-13-6-9;/h1-2,4,7,9,13H,3,5-6,8H2;1H
InChIKey
MBWSPEFUDVPPKU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)OCC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1cnccc1)OCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7822251
LogD (pH = 7.4)
-2.6733024
Log P
0.46039736
Molar Refractivity
56.201
Polarizability
22.018864
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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