Molecule

ID:115582

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂S
Molecular Mass
278.33016
Exact Mass
278.08374671
Charge
0
InChI
InChI=1S/C12H14N4O2S/c13-12-9-6-19-7-10(9)15-16(12)5-11(17)14-4-8-2-1-3-18-8/h1-3H,4-7,13H2,(H,14,17)
InChIKey
LTGFTMYIAWGHON-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1nc2c(c1N)CSC2)NCc1ccco1
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)CC(=O)NCc1occc1
Calculated Properties
JChem
Acid pKa
12.598932
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.26735514
LogD (pH = 7.4)
-0.26670912
Log P
-0.26669842
Molar Refractivity
84.3976
Polarizability
27.531029
Polar Surface Area
86.08
Rotatable Bonds
4
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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