Molecule

ID:116259

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-16-9-3-2-4-10-11(9)14-12(17-10)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
InChIKey
GJCBVNFFVGDNOM-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc2c1nc(s2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cccc2SC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.09190626
LogD (pH = 7.4)
1.7059857
Log P
2.9980545
Molar Refractivity
74.5449
Polarizability
29.808523
Polar Surface Area
28.16
Rotatable Bonds
2
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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