Molecule

ID:73464

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄O₂S
Molecular Mass
306.38332
Exact Mass
306.11504684
Charge
0
InChI
InChI=1S/C14H18N4O2S/c1-14(2,3)20-13(19)15-9-11-16-17-12(21)18(11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,19)(H,17,21)
InChIKey
MLKWKXJCGAYVOB-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1nnc(n1c1ccccc1)S
Isomeric Smiles
n1c(n(c2ccccc2)c(n1)CNC(=O)OC(C)(C)C)S
Calculated Properties
JChem
Acid pKa
7.8816576
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6008328
LogD (pH = 7.4)
1.4827942
Log P
1.6026
Molar Refractivity
94.3791
Polarizability
32.55476
Polar Surface Area
69.04
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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