Molecule

ID:28125

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(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)
InChIKey
IUOPLVWEXMRRFJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1Cc1ccccc1)ncnc2N
Isomeric Smiles
n1(c(nc2c1ncnc2N)SCC(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.726287
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.08977399
LogD (pH = 7.4)
-1.3685737
Log P
0.5525209
Molar Refractivity
84.573
Polarizability
31.981474
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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