Molecule

ID:87543

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₄O₂S₃
Molecular Mass
412.59306
Exact Mass
412.10613903
Charge
0
InChI
InChI=1S/C17H24N4O2S3/c22-14(18-9-10-25-26-15-7-3-4-8-19-15)6-2-1-5-13-16-12(11-24-13)20-17(23)21-16/h3-4,7-8,12-13,16H,1-2,5-6,9-11H2,(H,18,22)(H2,20,21,23)/t12-,13+,16-/m1/s1
InChIKey
MAJOROISBURONW-DVOMOZLQSA-N
Canonic Smiles
O=C(NCCSSc1ccccn1)CCCC[C@@H]1SC[C@@H]2[C@H]1NC(=O)N2
Isomeric Smiles
S1C[C@@H]2[C@H]([C@@H]1CCCCC(=O)NCCSSc1ccccn1)NC(=O)N2
Calculated Properties
JChem
Acid pKa
13.488382
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.6484451
LogD (pH = 7.4)
1.648886
Log P
1.6488919
Molar Refractivity
107.8437
Polarizability
42.87104
Polar Surface Area
83.12
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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