Molecule

ID:73603

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁N₅S
Molecular Mass
409.59074
Exact Mass
409.23001702
Charge
0
InChI
InChI=1S/C23H31N5S/c1-16-9-8-10-17(13-16)15-27-19(14-20(26-27)23(2,3)4)21-24-25-22(29)28(21)18-11-6-5-7-12-18/h8-10,13-14,18H,5-7,11-12,15H2,1-4H3,(H,25,29)
InChIKey
RUYPFKGTGDETPS-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Cn1nc(cc1c1nnc(n1C1CCCCC1)S)C(C)(C)C
Isomeric Smiles
n1c(n(C2CCCCC2)c(n1)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C)S
Calculated Properties
JChem
Acid pKa
8.049154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.2348666
LogD (pH = 7.4)
6.1519036
Log P
6.2361603
Molar Refractivity
144.4532
Polarizability
47.06777
Polar Surface Area
48.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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