Molecule

ID:57894

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂S
Molecular Mass
278.33016
Exact Mass
278.08374671
Charge
0
InChI
InChI=1S/C12H14N4O2S/c1-18-9-4-2-3-8(7-9)11(17)14-6-5-10-15-16-12(13)19-10/h2-4,7H,5-6H2,1H3,(H2,13,16)(H,14,17)
InChIKey
FIQBQQANNFMAHV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)NCCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCNC(=O)c1cc(OC)ccc1)N
Calculated Properties
JChem
Acid pKa
14.039002
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.55490935
LogD (pH = 7.4)
0.5549132
Log P
0.55491334
Molar Refractivity
74.6402
Polarizability
27.080023
Polar Surface Area
90.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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