Molecule

ID:84397

General Information
Structure
Molecular Formula
C₁₈H₁₁Cl₄N₅O₅
Molecular Mass
519.12244
Exact Mass
516.9514292
Charge
0
InChI
InChI=1S/C18H11Cl4N5O5/c1-31-17(29)13-14(12-8(19)3-2-4-9(12)20)27-32-15(13)16(28)25-26-18(30)23-7-5-10(21)24-11(22)6-7/h2-6H,1H3,(H,25,28)(H2,23,24,26,30)
InChIKey
BDYULLXMECRUFQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NNC(=O)Nc1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)Nc1cc(nc(c1)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.867805
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.1020937
LogD (pH = 7.4)
4.1019635
Log P
4.1020956
Molar Refractivity
120.428
Polarizability
45.417133
Polar Surface Area
135.45
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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