Molecule

ID:60575

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₄O₂S
Molecular Mass
360.47376
Exact Mass
360.16199703
Charge
0
InChI
InChI=1S/C18H24N4O2S/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)15-19-20-16(25)22(15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,25)
InChIKey
JITLFRZZXBFDTR-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1nnc(n1c1ccccc1)S)OC(C)(C)C
Isomeric Smiles
C1N(CCC(C1)c1n(c(nn1)S)c1ccccc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
7.7510295
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3566084
LogD (pH = 7.4)
2.2043433
Log P
2.359
Molar Refractivity
111.5731
Polarizability
39.18876
Polar Surface Area
60.25
Rotatable Bonds
4
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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