Molecule

ID:25593

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀Cl₃NO₂
Molecular Mass
366.6258
Exact Mass
364.97771161
Charge
0
InChI
InChI=1S/C17H10Cl3NO2/c1-8-12(18)5-3-10-11(17(22)23)7-15(21-16(8)10)9-2-4-13(19)14(20)6-9/h2-7H,1H3,(H,22,23)
InChIKey
SXRHPHIODITXKP-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1Cl)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.5787878
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.231103
LogD (pH = 7.4)
2.7967215
Log P
6.1471143
Molar Refractivity
91.4553
Polarizability
37.613903
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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