Molecule

ID:1290

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈Cl₆N₂O₅
Molecular Mass
519.03182
Exact Mass
515.93468777
Charge
0
InChI
InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H
InChIKey
ATKXDQOHNICLQW-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)O.OC(C(Cl)(Cl)Cl)O.O=c1cc(n(n1c1ccccc1)C)C
Isomeric Smiles
ClC(Cl)(Cl)C(O)O.ClC(Cl)(Cl)C(O)O.O=c1n(n(c(c1)C)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2189686
LogD (pH = 7.4)
1.2189718
Log P
1.2189718
Molar Refractivity
56.4168
Polarizability
20.892574
Polar Surface Area
23.55
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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