Molecule

ID:27749

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S₂
Molecular Mass
267.41348
Exact Mass
267.08638956
Charge
0
InChI
InChI=1S/C12H17N3S2/c1-4-5-15-11(13-14-12(15)16)9-6-10(8(2)3)17-7-9/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKey
CGECXLADZSPDOM-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1c1csc(c1)C(C)C
Isomeric Smiles
c1(n(c(nn1)S)CCC)c1cc(sc1)C(C)C
Calculated Properties
JChem
Acid pKa
8.115346
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.956388
LogD (pH = 7.4)
3.884077
Log P
3.9574485
Molar Refractivity
87.1407
Polarizability
29.14653
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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