Molecule

ID:27748

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S₂
Molecular Mass
265.3976
Exact Mass
265.0707395
Charge
0
InChI
InChI=1S/C12H15N3S2/c1-4-5-15-11(13-14-12(15)16)9-6-10(8(2)3)17-7-9/h4,6-8H,1,5H2,2-3H3,(H,14,16)
InChIKey
WNICEKMPAJLPJV-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1csc(c1)C(C)C
Isomeric Smiles
n1(c(c2cc(sc2)C(C)C)nnc1S)CC=C
Calculated Properties
JChem
Acid pKa
8.078613
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.808221
LogD (pH = 7.4)
3.7301247
Log P
3.809368
Molar Refractivity
87.0308
Polarizability
28.984905
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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