Molecule

ID:119424

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₃O₄S
Molecular Mass
365.44722
Exact Mass
365.14092723
Charge
0
InChI
InChI=1S/C17H23N3O4S/c1-25-6-5-13(16(22)23)18-17(24)19-8-11-7-12(10-19)14-3-2-4-15(21)20(14)9-11/h2-4,11-13H,5-10H2,1H3,(H,18,24)(H,22,23)/t11?,12?,13-/m0/s1
InChIKey
OQKPFTGTVANENL-BPCQOVAHSA-N
Canonic Smiles
CSCC[C@@H](C(=O)O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
Isomeric Smiles
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)CCSC)C[C@H](C2)C3)cccc1=O
Calculated Properties
JChem
Acid pKa
3.975227
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6148957
LogD (pH = 7.4)
-3.2547174
Log P
-0.08160487
Molar Refractivity
97.7348
Polarizability
36.57496
Polar Surface Area
89.95
Rotatable Bonds
5
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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