Molecule

ID:115370

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₃S
Molecular Mass
303.33632
Exact Mass
303.06776229
Charge
0
InChI
InChI=1S/C14H13N3O3S/c1-7-15-12-13(21-7)11(16-17-14(12)18)8-4-5-9(19-2)10(6-8)20-3/h4-6H,1-3H3,(H,17,18)
InChIKey
ACSDBHUSTXBGBM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1n[nH]c(=O)c2c1sc(n2)C
Isomeric Smiles
c12c(c(n[nH]c2=O)c2cc(c(cc2)OC)OC)sc(n1)C
Calculated Properties
JChem
Acid pKa
10.380235
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7215393
LogD (pH = 7.4)
1.7211419
Log P
1.7215444
Molar Refractivity
78.1566
Polarizability
29.254076
Polar Surface Area
72.81
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
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Molecule Details
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References
Bioactivity
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