Molecule

ID:73599

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₄O₂S
Molecular Mass
320.4099
Exact Mass
320.1306969
Charge
0
InChI
InChI=1S/C15H20N4O2S/c1-15(2,3)21-14(20)16-9-12-17-18-13(22)19(12)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,20)(H,18,22)
InChIKey
IVIJUHNTCBCBEP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1nnc(n1Cc1ccccc1)S
Isomeric Smiles
n1c(n(Cc2ccccc2)c(n1)CNC(=O)OC(C)(C)C)S
Calculated Properties
JChem
Acid pKa
7.8861995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3092155
LogD (pH = 7.4)
2.1935563
Log P
2.3109627
Molar Refractivity
88.8948
Polarizability
33.64923
Polar Surface Area
69.04
Rotatable Bonds
6
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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