Molecule

ID:33668

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂S
Molecular Mass
278.33016
Exact Mass
278.08374671
Charge
0
InChI
InChI=1S/C12H14N4O2S/c1-8-14-15-12(16(8)13)19-7-10-5-9(6-17)3-4-11(10)18-2/h3-6H,7,13H2,1-2H3
InChIKey
VEFDLGJHMZAHJG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1nnc(n1N)C)C=O
Isomeric Smiles
n1(c(nnc1C)SCc1c(ccc(c1)C=O)OC)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.53965384
LogD (pH = 7.4)
0.5397816
Log P
0.53978324
Molar Refractivity
79.5057
Polarizability
28.108297
Polar Surface Area
83.03
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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