Molecule

ID:12898

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂O₂
Molecular Mass
260.67576
Exact Mass
260.03525522
Charge
0
InChI
InChI=1S/C13H9ClN2O2/c14-7-1-4-12-10(5-7)16-13(18-12)9-3-2-8(15)6-11(9)17/h1-6,17H,15H2
InChIKey
PLKDBJVOCNTMRL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)O)c1nc2c(o1)ccc(c2)Cl
Isomeric Smiles
c1(c(ccc(c1)N)c1oc2c(n1)cc(cc2)Cl)O
Calculated Properties
JChem
Acid pKa
8.192134
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8149755
LogD (pH = 7.4)
2.7517087
Log P
2.816189
Molar Refractivity
79.3108
Polarizability
27.71059
Polar Surface Area
72.28
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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