Molecule

ID:115396

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O
Molecular Mass
233.65372
Exact Mass
233.03558957
Charge
0
InChI
InChI=1S/C11H8ClN3O/c12-5-10-14-15-11(16-10)8-6-13-9-4-2-1-3-7(8)9/h1-4,6,13H,5H2
InChIKey
PLAVDGHYEYLDLD-UHFFFAOYSA-N
Canonic Smiles
ClCc1nnc(o1)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c2nnc(o2)CCl)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.549671
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7386262
LogD (pH = 7.4)
1.7386234
Log P
1.7386264
Molar Refractivity
72.3656
Polarizability
24.583857
Polar Surface Area
54.71
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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