Molecule

ID:28627

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃O
Molecular Mass
259.691
Exact Mass
259.05123964
Charge
0
InChI
InChI=1S/C13H10ClN3O/c14-7-10-6-12(18)17-13(16-10)11(8-15-17)9-4-2-1-3-5-9/h1-6,8,18H,7H2
InChIKey
GFAXEVGBSZTYNH-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)n2c(n1)c(cn2)c1ccccc1
Isomeric Smiles
c12n(c(cc(n2)CCl)O)ncc1c1ccccc1
Calculated Properties
JChem
Acid pKa
8.4532385
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7541537
LogD (pH = 7.4)
2.7184486
Log P
2.7546377
Molar Refractivity
79.4887
Polarizability
27.596737
Polar Surface Area
50.42
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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