Molecule

ID:77073

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-6-1-2-9(15)7(5-6)8-3-4-13-10(12)14-8/h1-5,15H,(H2,12,13,14)
InChIKey
DWDQNNFLFWSVJI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1ccnc(n1)N)O
Isomeric Smiles
n1c(nccc1c1cc(ccc1O)Cl)N
Calculated Properties
JChem
Acid pKa
8.135739
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2262063
LogD (pH = 7.4)
2.1603522
Log P
2.2331505
Molar Refractivity
58.9186
Polarizability
23.092009
Polar Surface Area
72.03
Rotatable Bonds
1
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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