Molecule

ID:86877

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄OS
Molecular Mass
328.4319
Exact Mass
328.13578228
Charge
0
InChI
InChI=1S/C17H20N4OS/c1-11-6-5-7-12(8-11)10-21-13(15-18-19-16(23)22-15)9-14(20-21)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,23)
InChIKey
UEICSZSCEGYIDR-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Cn1nc(cc1c1nnc(o1)S)C(C)(C)C
Isomeric Smiles
n1(c(cc(n1)C(C)(C)C)c1nnc(o1)S)Cc1cccc(c1)C
Calculated Properties
JChem
Acid pKa
7.329153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2673993
LogD (pH = 7.4)
3.9544272
Log P
4.2735753
Molar Refractivity
116.2969
Polarizability
36.016655
Polar Surface Area
56.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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