Molecule
ID:108149
General Information
Molecular Formula
C₂₈H₁₂Cl₂N₂O₄
Molecular Mass
511.31188
Exact Mass
510.01741223
Charge
0
InChI
InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H
InChIKey
UGCDBQWJXSAYIL-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2c(c3c1[nH]c1c([nH]3)c(Cl)cc3c1c(=O)c1c(c3=O)cccc1)c(=O)c1c(c2=O)cccc1
Isomeric Smiles
Clc1c2[nH]c3c4c(=O)c5ccccc5c(=O)c4cc(Cl)c3[nH]c2c2c(=O)c3ccccc3c(=O)c2c1
Calculated Properties
JChem
Acid pKa
14.37522
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
8.578861
LogD (pH = 7.4)
8.578861
Log P
8.578861
Molar Refractivity
136.768
Polarizability
51.19878
Polar Surface Area
92.34
Rotatable Bonds
0
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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