ChemDB: Chemical Search
Download
Chemical ID: 6898019
Chemical ID:
6898019
Name [?]:
N-(o-tolyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S/c1-14-8-6-7-11-18(14)24-20(26)15(2)25-13-23-21-17(22(25)27)12-19(28-21)16-9-4-3-5-10-16/h3-13,15H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,12,26,25,27,4,5,3,24,28,6,20,14,2,11,23,17,7,21,9,16,18,15,8,13,10,19,22/E:(4,5)(9,10)/rA:28cCCCCCCCNCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0371 |
Area: | 605.247 |
Solvation: | -3.09407 |
Coulombic: | -45.2668 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.83 |
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 |
---|