Molecule

ID:115852

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c12-9-3-1-2-7(4-9)10-14-11(16-15-10)8-5-13-6-8/h1-4,8,13H,5-6H2
InChIKey
NGZDMAPFJIMZQE-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1noc(n1)C1CNC1
Isomeric Smiles
n1c(noc1C1CNC1)c1cc(Cl)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.78691053
LogD (pH = 7.4)
0.67035127
Log P
2.3887978
Molar Refractivity
72.2523
Polarizability
23.838118
Polar Surface Area
50.95
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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