Molecule

ID:40730

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀Cl₃NO₄
Molecular Mass
374.6032
Exact Mass
372.96754085
Charge
0
InChI
InChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23)
InChIKey
RWIRDVCDERGSSD-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(cc1C(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)C(=O)c1c(C(=O)O)cccc1)C
Calculated Properties
JChem
Acid pKa
3.4074364
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5433178
LogD (pH = 7.4)
0.22275497
Log P
3.623779
Molar Refractivity
89.3401
Polarizability
33.249016
Polar Surface Area
76.37
Rotatable Bonds
5
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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