Molecule
ID:81222
General Information
Molecular Formula
C₁₈H₂₁N₃O₃S
Molecular Mass
359.44264
Exact Mass
359.13036255
Charge
0
InChI
InChI=1S/C18H21N3O3S/c1-18(2,3)15(13-25-16-11-7-8-12-21(16)23)20-24-17(22)19-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,19,22)
InChIKey
NQSYVMSMCWUXSZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)O/N=C(\C(C)(C)C)/CSc1cccc[n+]1[O-]
Isomeric Smiles
[n+]1(c(cccc1)SC/C(=N/OC(=O)Nc1ccccc1)/C(C)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
12.383368
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.0863905
LogD (pH = 7.4)
4.0863905
Log P
4.086395
Molar Refractivity
101.162
Polarizability
38.064068
Polar Surface Area
76.15
Rotatable Bonds
7
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
No Data Available
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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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