Molecule

ID:57006

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀ClNO₃
Molecular Mass
299.7085
Exact Mass
299.03492087
Charge
0
InChI
InChI=1S/C16H10ClNO3/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(18-14)9-1-4-11(19)5-2-9/h1-8,19H,(H,20,21)
InChIKey
DXXWWEZKXRRXHR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5576818
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1842275
LogD (pH = 7.4)
0.7613361
Log P
4.1220384
Molar Refractivity
78.7854
Polarizability
32.687126
Polar Surface Area
70.42
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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