Molecule

ID:59211

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O
Molecular Mass
263.72276
Exact Mass
263.08253976
Charge
0
InChI
InChI=1S/C13H14ClN3O/c14-9-12-15-11-4-2-1-3-10(11)13(16-12)17-5-7-18-8-6-17/h1-4H,5-9H2
InChIKey
GEXLFHXNNHVNGH-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(N2CCOCC2)c2c(n1)cccc2
Isomeric Smiles
c1ccc2c(c1)c(nc(n2)CCl)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.0483265
LogD (pH = 7.4)
3.0559757
Log P
3.0560741
Molar Refractivity
71.9947
Polarizability
28.16854
Polar Surface Area
38.25
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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