Molecule

ID:115543

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₅O₂S
Molecular Mass
341.3876
Exact Mass
341.09464575
Charge
0
InChI
InChI=1S/C16H15N5O2S/c1-10-8-11(2)18-16(17-10)24-9-13-14(15(22)23)19-20-21(13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,22,23)
InChIKey
LLUOTSRXEYAXKM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)SCc1c(nnn1c1ccccc1)C(=O)O
Isomeric Smiles
c1(c(nnn1c1ccccc1)C(=O)O)CSc1nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
2.8644903
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.28090677
LogD (pH = 7.4)
-0.72266185
Log P
1.8641266
Molar Refractivity
92.9064
Polarizability
35.130836
Polar Surface Area
93.79
Rotatable Bonds
5
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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