Molecule

ID:44639

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)7-2-4-12-5-3-7/h2-6H,1H3
InChIKey
TVYLSRDFWJSOQA-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1Cl)c1ccncc1
Isomeric Smiles
n1c(ncc(c1Cl)OC)c1ccncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8227657
LogD (pH = 7.4)
1.8257606
Log P
1.825799
Molar Refractivity
68.3058
Polarizability
22.403568
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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