Molecule

ID:40720

General Information
Structure
Molecular Formula
C₁₄H₁₀Cl₃NO₂
Molecular Mass
330.5937
Exact Mass
328.97771161
Charge
0
InChI
InChI=1S/C14H10Cl3NO2/c15-14(16,17)13(20)11-7-10(8-18-11)12(19)6-9-4-2-1-3-5-9/h1-5,7-8,18H,6H2
InChIKey
JJTYUDUQOXRRFV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)Cc1ccccc1
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.212565
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6751463
LogD (pH = 7.4)
3.674511
Log P
3.6751544
Molar Refractivity
81.7364
Polarizability
30.715847
Polar Surface Area
49.93
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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