Molecule

ID:27764

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S₂
Molecular Mass
279.42418
Exact Mass
279.08638956
Charge
0
InChI
InChI=1S/C13H17N3S2/c1-2-7-16-12(14-15-13(16)17)10-8-18-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,15,17)
InChIKey
FFCMYJPSZSUBOO-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1csc2c1CCCC2
Isomeric Smiles
c1(c2c3c(sc2)CCCC3)n(c(nn1)S)CCC
Calculated Properties
JChem
Acid pKa
8.141005
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1636944
LogD (pH = 7.4)
4.095186
Log P
4.1646934
Molar Refractivity
90.5091
Polarizability
30.176819
Polar Surface Area
30.71
Rotatable Bonds
3
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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