Molecule

ID:27759

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S₂
Molecular Mass
267.41348
Exact Mass
267.08638956
Charge
0
InChI
InChI=1S/C12H17N3S2/c1-4-6-15-11(13-14-12(15)16)10-7-17-8(3)9(10)5-2/h7H,4-6H2,1-3H3,(H,14,16)
InChIKey
ZTPDVPGWNXUDIW-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1csc(c1CC)C
Isomeric Smiles
c1(c2c(c(sc2)C)CC)n(c(nn1)S)CCC
Calculated Properties
JChem
Acid pKa
8.208481
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1829886
LogD (pH = 7.4)
4.123631
Log P
4.183851
Molar Refractivity
87.7873
Polarizability
29.063078
Polar Surface Area
30.71
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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