Molecule

ID:28123

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O₂S
Molecular Mass
315.35032
Exact Mass
315.07899568
Charge
0
InChI
InChI=1S/C14H13N5O2S/c15-12-11-13(18-14(17-11)22-7-10(20)21)19(8-16-12)6-9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H,20,21)
InChIKey
SAQKWFACCBDYQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1)n(cnc2N)Cc1ccccc1
Isomeric Smiles
c12c(nc(n1)SCC(=O)O)n(cnc2N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.204893
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.16752408
LogD (pH = 7.4)
-1.5027758
Log P
1.0842425
Molar Refractivity
85.0457
Polarizability
31.983402
Polar Surface Area
106.92
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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