Molecule

ID:115542

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₅O₂S
Molecular Mass
313.33444
Exact Mass
313.06334562
Charge
0
InChI
InChI=1S/C14H11N5O2S/c20-13(21)12-11(9-22-14-15-7-4-8-16-14)19(18-17-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,20,21)
InChIKey
XJWBDRMAFUVEFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1CSc1ncccn1)c1ccccc1
Isomeric Smiles
c1(c(nnn1c1ccccc1)C(=O)O)CSc1ncccn1
Calculated Properties
JChem
Acid pKa
3.0084627
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.014286819
LogD (pH = 7.4)
-0.98635685
Log P
2.2709816
Molar Refractivity
83.7234
Polarizability
31.611294
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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