Molecule

ID:27847

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃S
Molecular Mass
281.3308
Exact Mass
281.08341236
Charge
0
InChI
InChI=1S/C12H15N3O3S/c1-15-11(13-14-12(15)19)7-5-8(16-2)10(18-4)9(6-7)17-3/h5-6H,1-4H3,(H,14,19)
InChIKey
KZMMIESIWSAKOO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)C
Calculated Properties
JChem
Acid pKa
7.610835
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.443924
LogD (pH = 7.4)
1.2488331
Log P
1.4472139
Molar Refractivity
86.1
Polarizability
28.936565
Polar Surface Area
58.4
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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