Molecule

ID:6106

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀ClN₃O₄S₂
Molecular Mass
453.9628
Exact Mass
453.05837582
Charge
0
InChI
InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
InChIKey
AWAKIULNKVOBKE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSC(=O)N1CCCc2c1ccc(c2)C
Isomeric Smiles
O=S(=O)(N)c1cc(Cl)c(cc1)NC(=O)CSC(=O)N1CCCc2c1ccc(c2)C
Calculated Properties
JChem
Acid pKa
9.598087
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.2578173
LogD (pH = 7.4)
3.2554173
Log P
3.2578483
Molar Refractivity
116.3802
Polarizability
44.74577
Polar Surface Area
109.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.93
LOG S
-4.82
Solubility (Water)
6.93e-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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