Molecule

ID:4774

General Information
Structure
Molecular Formula
C₁₇H₂₃N₃O₅S₂
Molecular Mass
413.51162
Exact Mass
413.10791285
Charge
0
InChI
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKey
AANXPIMDONQTQF-HNNXBMFYSA-N
Canonic Smiles
NCC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C
Isomeric Smiles
CC1([C@@H](N(CCS1)S(=O)(=O)c1ccc(cc1)OCC#CCN)C(=O)NO)C
Calculated Properties
JChem
Acid pKa
8.453162
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.400662
LogD (pH = 7.4)
-0.96028817
Log P
-0.20713268
Molar Refractivity
104.7639
Polarizability
41.208565
Polar Surface Area
121.96
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.03
LOG S
-4.07
Solubility (Water)
3.50e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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