Molecule
ID:86388
General Information
Molecular Formula
C₁₉H₁₁Cl₂IN₄OS
Molecular Mass
541.19231
Exact Mass
539.90753535
Charge
0
InChI
InChI=1S/C19H11Cl2IN4OS/c20-16-8-11(9-17(21)23-16)19(27)24-18-10-14(15-2-1-7-28-15)25-26(18)13-5-3-12(22)4-6-13/h1-10H,(H,24,27)
InChIKey
GRCRBWXDVZXFNZ-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)n1nc(cc1NC(=O)c1cc(Cl)nc(c1)Cl)c1cccs1
Isomeric Smiles
n1c(c2cccs2)cc(n1c1ccc(cc1)I)NC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.586753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.4101696
LogD (pH = 7.4)
6.409911
Log P
6.4101796
Molar Refractivity
123.7984
Polarizability
47.71708
Polar Surface Area
59.81
Rotatable Bonds
4
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
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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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