ChemDB: Chemical Search
Download
Chemical ID: 5441342
Chemical ID:
5441342
Name [?]:
None
SMILES [?]:
CC(=O)c1ccccc1NC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O
InChi [?]:
InChI=1/C20H16N2O4S/c1-13(23)15-8-2-3-9-16(15)21-19(24)12-22-17-10-4-6-14-7-5-11-18(20(14)17)27(22,25)26/h2-11H,12H2,1H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,6,7,17,23,18,24,5,8,16,22,13,2,19,4,9,15,21,11,20,10,14,3,12,26,27,25/E:(25,26)/CRV:27.6/rA:27cCCOCCCCCCNCOCNCCCCCCCCCCSOO/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;s14s21;d25;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.33309 |
Area: | 551.08 |
Solvation: | -4.44391 |
Coulombic: | -35.6687 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.53 |
LogP (Chemaxon): | 2.85 |
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 |
---|