Molecule

ID:79164

General Information
Structure
Molecular Formula
C₁₄H₇Cl₅N₂O₂
Molecular Mass
412.48258
Exact Mass
409.89501587
Charge
0
InChI
InChI=1S/C14H7Cl5N2O2/c15-8-2-1-3-9(16)12(8)23-10-5-4-7(6-20-10)21-14(22)11(17)13(18)19/h1-6H,(H,21,22)
InChIKey
XKAXMDOAPXOLJT-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Oc1c(Cl)cccc1Cl
Isomeric Smiles
N(c1ccc(nc1)Oc1c(cccc1Cl)Cl)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.91691
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.195679
LogD (pH = 7.4)
5.1956787
Log P
5.1956916
Molar Refractivity
104.7666
Polarizability
35.82438
Polar Surface Area
51.22
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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