ChemDB: Chemical Search
Download
Chemical ID: 4805698
Chemical ID:
4805698
Name [?]:
2-[(3-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl)sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2cc(nc3n2ncc3c4ccccc4)C
InChi [?]:
InChI=1/C22H20N4OS/c1-15-7-6-10-18(11-15)25-20(27)14-28-21-12-16(2)24-22-19(13-23-26(21)22)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,28,25,24,26,4,3,23,27,5,7,14,20,11,2,15,22,6,21,9,13,17,19,16,8,18,10,12/E:(4,5)(8,9)/rA:28nCCCCCCCNCOCSCCCNCNNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s16;s13s17;s18;d19;d17s20;s21;s22;d23;s24;d25;d22s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1357 |
Area: | 613.459 |
Solvation: | -3.2008 |
Coulombic: | -32.7868 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.6 |
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 |
---|