Molecule

ID:40456

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c1-15-8-6-13-10(14-9(8)11)7-4-2-3-5-12-7/h2-6H,1H3
InChIKey
BTHRCJACYHBCHX-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1Cl)c1ccccn1
Isomeric Smiles
n1c(ncc(c1Cl)OC)c1ncccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.212853
LogD (pH = 7.4)
2.2129114
Log P
2.212912
Molar Refractivity
67.9338
Polarizability
22.412174
Polar Surface Area
47.9
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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