Molecule

ID:1934

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇N₄O₄S
Molecular Mass
479.57128
Exact Mass
479.17530136
Charge
0
InChI
InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
InChIKey
DMYWMMGDMOATRV-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1Sc1ccc(cc1[N](=O)O)c1ccnc(c1)N1CCN(CC1)C(=O)C
Isomeric Smiles
CCOc1ccccc1Sc1ccc(cc1[N](=O)O)c1ccnc(c1)N1CCN(CC1)C(=O)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
Molar Refractivity
135.4388
Polar Surface Area
102.18
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.94
LOG S
-4.43
Solubility (Water)
1.77e-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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