Molecule

ID:27743

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-3-5-10-7-9(8-17-10)11-13-14-12(16)15(11)6-4-2/h4,7-8H,2-3,5-6H2,1H3,(H,14,16)
InChIKey
XGDMERZSTQDRGP-UHFFFAOYSA-N
Canonic Smiles
CCCc1scc(c1)c1nnc(n1CC=C)S
Isomeric Smiles
n1(c(c2cc(sc2)CCC)nnc1S)CC=C
Calculated Properties
JChem
Acid pKa
8.086859
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9657912
LogD (pH = 7.4)
3.889028
Log P
3.9669175
Molar Refractivity
87.1602
Polarizability
28.984932
Polar Surface Area
30.71
Rotatable Bonds
5
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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