Molecule

ID:131059

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₃O₆S
Molecular Mass
409.45672
Exact Mass
409.13075647
Charge
0
InChI
InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKey
DCLJSEPKYJSEHW-HNNXBMFYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)n1cc(nc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
2.9210231
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.43619066
LogD (pH = 7.4)
-1.5350006
Log P
1.0790894
Molar Refractivity
100.4278
Polarizability
39.89725
Polar Surface Area
127.59
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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