Molecule

ID:27790

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-8-10(4-6-16-8)11-13-14-12(18)15(11)7-9-3-2-5-17-9/h4,6,9H,2-3,5,7H2,1H3,(H,14,18)
InChIKey
OLEAGVBFSWLDGW-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1CC1CCCO1)c1ccoc1C
Isomeric Smiles
n1(c(c2c(occ2)C)nnc1S)CC1OCCC1
Calculated Properties
JChem
Acid pKa
7.691351
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6759075
LogD (pH = 7.4)
1.5075243
Log P
1.6786236
Molar Refractivity
82.6282
Polarizability
27.348358
Polar Surface Area
53.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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