Molecule

ID:45956

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c13-10-3-4-11(16-8-6-14-7-8)12-9(10)2-1-5-15-12/h1-5,8,14H,6-7H2
InChIKey
IQXLGNVXBLRNOI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cccn2)OC1CNC1
Isomeric Smiles
c12c(c(ccc1OC1CNC1)Cl)cccn2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.71259665
LogD (pH = 7.4)
0.9567054
Log P
2.1011126
Molar Refractivity
61.6729
Polarizability
25.814291
Polar Surface Area
34.15
Rotatable Bonds
2
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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