Molecule

ID:82154

General Information
Structure
Molecular Formula
C₁₁H₈Cl₃N₃O₃
Molecular Mass
336.55852
Exact Mass
334.96312417
Charge
0
InChI
InChI=1S/C11H8Cl3N3O3/c12-11(13,14)9(17-5-2-4-15-10(17)19)16-8(18)7-3-1-6-20-7/h1-6,9H,(H,16,18)
InChIKey
RDAQINHTPSPHSL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)NC(C(Cl)(Cl)Cl)n1cccnc1=O
Isomeric Smiles
n1(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(=O)nccc1
Calculated Properties
JChem
Acid pKa
12.460307
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4145875
LogD (pH = 7.4)
1.4145843
Log P
1.4145876
Molar Refractivity
75.1226
Polarizability
27.940737
Polar Surface Area
74.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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