Molecule

ID:84582

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂Cl₃N₅O₆S₃
Molecular Mass
620.89318
Exact Mass
618.90152917
Charge
0
InChI
InChI=1S/C20H12Cl3N5O6S3/c21-12-6-10(3-4-16(12)28(30)31)34-18-13(22)7-11(8-14(18)23)37(32,33)27-26-17(29)9-35-20-25-15-2-1-5-24-19(15)36-20/h1-8,27H,9H2,(H,26,29)
InChIKey
MRTJVFRBNHIBNP-UHFFFAOYSA-N
Canonic Smiles
O=C(NNS(=O)(=O)c1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)Cl)[N+](=O)[O-])CSc1nc2c(s1)nccc2
Isomeric Smiles
S(=O)(=O)(c1cc(c(c(c1)Cl)Oc1ccc(c(c1)Cl)[N+](=O)[O-])Cl)NNC(=O)CSc1nc2c(nccc2)s1
Calculated Properties
JChem
Acid pKa
4.1491213
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
6.0669365
LogD (pH = 7.4)
5.458516
Log P
5.2079563
Molar Refractivity
139.8068
Polarizability
55.15914
Polar Surface Area
156.1
Rotatable Bonds
8
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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