Molecule

ID:57893

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃S
Molecular Mass
308.35614
Exact Mass
308.09431139
Charge
0
InChI
InChI=1S/C13H16N4O3S/c1-19-9-5-8(6-10(7-9)20-2)12(18)15-4-3-11-16-17-13(14)21-11/h5-7H,3-4H2,1-2H3,(H2,14,17)(H,15,18)
InChIKey
MSDUPAXRGJESIN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)C(=O)NCCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCNC(=O)c1cc(cc(c1)OC)OC)N
Calculated Properties
JChem
Acid pKa
13.89604
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.39723814
LogD (pH = 7.4)
0.39724192
Log P
0.3972421
Molar Refractivity
81.1034
Polarizability
29.631826
Polar Surface Area
99.36
Rotatable Bonds
6
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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