Molecule

ID:60065

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅O₂S
Molecular Mass
301.32374
Exact Mass
301.06334562
Charge
0
InChI
InChI=1S/C13H11N5O2S/c19-12(20)11-6-21-13(17-11)16-10-3-1-9(2-4-10)5-18-8-14-7-15-18/h1-4,6-8H,5H2,(H,16,17)(H,19,20)
InChIKey
OZSLFMOWJYFHOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)Nc1ccc(cc1)Cn1cncn1
Isomeric Smiles
c1(nc(sc1)Nc1ccc(Cn2ncnc2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9343362
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.68087405
LogD (pH = 7.4)
-0.93651223
Log P
2.147514
Molar Refractivity
88.8002
Polarizability
28.560463
Polar Surface Area
92.93
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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