Molecule

ID:116261

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-16-9-2-3-10-11(8-9)17-12(14-10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
InChIKey
OGSHYVSPUPVNEO-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(SC)cc2)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.09384412
LogD (pH = 7.4)
1.7096629
Log P
2.9980545
Molar Refractivity
74.5449
Polarizability
29.800888
Polar Surface Area
28.16
Rotatable Bonds
2
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
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References
Bioactivity
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