Molecule

ID:5246

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇ClN₄O₄S₂
Molecular Mass
476.95638
Exact Mass
476.03797472
Charge
0
InChI
InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
InChIKey
DHDQMXPAANQKDC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1sc2c(c1)[n+]([O-])ccc2
Isomeric Smiles
[nH]1c2ccc(Cl)cc2cc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)ccc[n+]3[O-])CC1
Calculated Properties
JChem
Acid pKa
9.630733
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8245089
LogD (pH = 7.4)
1.8223048
Log P
1.8245378
Molar Refractivity
118.6485
Polarizability
47.558743
Polar Surface Area
98.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-4.73
Solubility (Water)
8.97e-03 g/l
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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