Molecule

ID:59083

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀ClNO₃
Molecular Mass
299.7085
Exact Mass
299.03492087
Charge
0
InChI
InChI=1S/C16H10ClNO3/c17-12-6-2-4-8-14(12)21-15-9-11(16(19)20)10-5-1-3-7-13(10)18-15/h1-9H,(H,19,20)
InChIKey
XHNBKFOIZFHRTH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Oc1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(C(=O)O)c2c(nc(Oc3c(Cl)cccc3)c1)cccc2
Calculated Properties
JChem
Acid pKa
3.5356855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5299244
LogD (pH = 7.4)
1.1228526
Log P
4.4872727
Molar Refractivity
78.5946
Polarizability
31.485693
Polar Surface Area
59.42
Rotatable Bonds
3
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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