Molecule

ID:40960

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₃NO₂
Molecular Mass
330.5937
Exact Mass
328.97771161
Charge
0
InChI
InChI=1S/C14H10Cl3NO2/c1-8-4-2-3-5-10(8)12(19)9-6-11(18-7-9)13(20)14(15,16)17/h2-7,18H,1H3
InChIKey
WJXBBLVZJDSQMQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
10.2605095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2559342
LogD (pH = 7.4)
4.2553654
Log P
4.2559414
Molar Refractivity
82.2284
Polarizability
30.796135
Polar Surface Area
49.93
Rotatable Bonds
4
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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