ChemDB: Chemical Search
Download
Chemical ID: 5407179
Chemical ID:
5407179
Name [?]:
butyl 4-[2-[(1-oxido-2-pyridyl)sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCCCOC(=O)c1ccc(cc1)NC(=O)CSc2cccc[n+]2[O-]
InChi [?]:
InChI=1/C18H20N2O4S/c1-2-3-12-24-18(22)14-7-9-15(10-8-14)19-16(21)13-25-17-6-4-5-11-20(17)23/h4-11H,2-3,12-13H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,3,21,22,20,9,13,10,12,23,4,17,8,11,15,19,6,14,24,16,7,25,5,18/E:(7,8)(9,10)/CRV:20.5/rA:25nCCCCOCOCCCCCCNCOCSCCCCCN+O-/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.14787 |
Area: | 607.437 |
Solvation: | -14.038 |
Coulombic: | -50.7255 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.84 |
LogP (Chemaxon): | 1.77 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|