Molecule

ID:84396

General Information
Structure
Molecular Formula
C₁₈H₁₀Cl₄N₄O₅
Molecular Mass
504.1078
Exact Mass
501.94053016
Charge
0
InChI
InChI=1S/C18H10Cl4N4O5/c1-30-18(29)13-14(12-8(19)3-2-4-9(12)20)26-31-15(13)17(28)25-24-16(27)7-5-10(21)23-11(22)6-7/h2-6H,1H3,(H,24,27)(H,25,28)
InChIKey
KSGKPGHCLSIEAX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NNC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.912259
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.0485697
LogD (pH = 7.4)
4.048453
Log P
4.048571
Molar Refractivity
115.9667
Polarizability
44.06244
Polar Surface Area
123.42
Rotatable Bonds
5
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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