Molecule
ID:121954
General Information
Molecular Formula
C₁₆H₂₁N₃O₃S
Molecular Mass
335.42124
Exact Mass
335.13036255
Charge
0
InChI
InChI=1S/C16H21N3O3S/c1-16(2,3)22-14(20)17-12(10-11-8-6-5-7-9-11)13-18-19-15(21-13)23-4/h5-9,12H,10H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKey
KCULAJCIZKDWRY-LBPRGKRZSA-N
Canonic Smiles
CSc1nnc(o1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(oc(nn1)SC)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.943333
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1832755
LogD (pH = 7.4)
3.1832745
Log P
3.1832755
Molar Refractivity
91.0021
Polarizability
34.77254
Polar Surface Area
77.25
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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