Molecule

ID:130752

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₄S₂
Molecular Mass
404.93194
Exact Mass
404.06312684
Charge
0
InChI
InChI=1S/C16H20N2O4S2.ClH/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;/h3-4,19-22H,5-8H2,1-2H3;1H
InChIKey
LZNSOAFXPYSLRQ-UHFFFAOYSA-N
Canonic Smiles
OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C.Cl
Isomeric Smiles
Cc1c(c(c(cn1)CSSCc1cnc(c(c1CO)O)C)CO)O.Cl
Calculated Properties
JChem
Acid pKa
9.136699
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.3711117
LogD (pH = 7.4)
0.40329513
Log P
0.43311873
Molar Refractivity
98.7796
Polarizability
37.6603
Polar Surface Area
106.7
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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