Molecule

ID:83037

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₃Cl₆N₇O₃
Molecular Mass
696.15522
Exact Mass
692.92110339
Charge
0
InChI
InChI=1S/C27H13Cl6N7O3/c28-14-5-6-18(16(29)11-14)43-17-4-2-1-3-15(17)23-36-26(38-24(41)12-7-19(30)34-20(31)8-12)40-27(37-23)39-25(42)13-9-21(32)35-22(33)10-13/h1-11H,(H2,36,37,38,39,40,41,42)
InChIKey
PCNDGFBQMVNEBM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccccc1c1nc(nc(n1)NC(=O)c1cc(Cl)nc(c1)Cl)NC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(nc(nc1c1c(cccc1)Oc1ccc(cc1Cl)Cl)NC(=O)c1cc(nc(c1)Cl)Cl)NC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.54167
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
9.035342
LogD (pH = 7.4)
7.903857
Log P
9.072395
Molar Refractivity
183.8927
Polarizability
63.466087
Polar Surface Area
131.88
Rotatable Bonds
7
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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