Molecule

ID:129143

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄N₄O₂S₂
Molecular Mass
356.50666
Exact Mass
356.13406803
Charge
0
InChI
InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-
InChIKey
UDCIYVVYDCXLSX-KAMYIIQDSA-N
Canonic Smiles
OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSCCC
Isomeric Smiles
O=CN(/C(=C(\SSCCC)/CCO)/C)Cc1cnc(nc1N)C
Calculated Properties
JChem
Acid pKa
15.898107
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.4949691
LogD (pH = 7.4)
0.23148447
Log P
0.2608131
Molar Refractivity
102.4485
Polarizability
37.62905
Polar Surface Area
92.34
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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