Molecule

ID:27729

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS₂
Molecular Mass
281.397
Exact Mass
281.06565412
Charge
0
InChI
InChI=1S/C12H15N3OS2/c1-8-5-9(7-18-8)11-13-14-12(17)15(11)6-10-3-2-4-16-10/h5,7,10H,2-4,6H2,1H3,(H,14,17)
InChIKey
VLJDEQSRCMFLSL-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(c1)c1nnc(n1CC1CCCO1)S
Isomeric Smiles
n1(c(c2cc(sc2)C)nnc1S)CC1OCCC1
Calculated Properties
JChem
Acid pKa
7.949223
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7635896
LogD (pH = 7.4)
2.661686
Log P
2.7651193
Molar Refractivity
87.1272
Polarizability
29.127832
Polar Surface Area
39.94
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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