Molecule
ID:120523
General Information
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-8(2)9-3-5-10(6-4-9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3,(H2,13,15)
InChIKey
LBZPSEHVIARHAX-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)OCc1nnc(s1)N)C
Isomeric Smiles
s1c(nnc1COc1ccc(cc1)C(C)C)N
Calculated Properties
JChem
Acid pKa
14.093033
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4885917
LogD (pH = 7.4)
2.4885933
Log P
2.4885933
Molar Refractivity
70.1565
Polarizability
25.94484
Polar Surface Area
61.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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