Molecule

ID:1165

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₇S₂
Molecular Mass
427.45208
Exact Mass
427.0507919
Charge
0
InChI
InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
InChIKey
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Canonic Smiles
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N
Isomeric Smiles
S1[C@H]2N(C(=O)[C@@]2(OC)NC(=O)Cc2sccc2)C(=C(C1)COC(=O)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.12
LogD (pH = 5.5)
-1.80
Log P
0.29
Rotatable Bonds
8
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.39
Polar Surface Area
148.26
Polarizability
39.52
Molar Refractivity
98.76
LOG S
-3.74
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
No Data Available
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Molecule Details
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References
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Bioactivity
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