Molecule

ID:34017

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅OS₂
Molecular Mass
307.39452
Exact Mass
307.05615206
Charge
0
InChI
InChI=1S/C12H13N5OS2/c1-18-6-5-17-10(15-16-12(17)19)9-8(13)7-3-2-4-14-11(7)20-9/h2-4H,5-6,13H2,1H3,(H,16,19)
InChIKey
MCBAIRLXNLSFSM-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(S)nnc1c1sc2c(c1N)cccn2
Isomeric Smiles
c1(c2n(c(nn2)S)CCOC)sc2c(c1N)cccn2
Calculated Properties
JChem
Acid pKa
7.981024
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.065446
LogD (pH = 7.4)
0.9698969
Log P
1.0668467
Molar Refractivity
93.3742
Polarizability
31.496157
Polar Surface Area
78.85
Rotatable Bonds
4
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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