Molecule

ID:113417

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈ClNO₄
Molecular Mass
301.68132
Exact Mass
301.01418542
Charge
0
InChI
InChI=1S/C15H8ClNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21)
InChIKey
VNHFPPONXAFBPE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.4905324
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8359081
LogD (pH = 7.4)
-0.54150677
Log P
2.8366852
Molar Refractivity
76.0501
Polarizability
28.371687
Polar Surface Area
74.68
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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