ChemDB: Chemical Search
Download
Chemical ID: 6898307
Chemical ID:
6898307
Name [?]:
N-(4-methoxyphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)OC)n2cnc3c(c2=O)cc(s3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O3S/c1-14(20(26)24-16-8-10-17(28-2)11-9-16)25-13-23-21-18(22(25)27)12-19(29-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,13,27,26,28,25,29,7,11,8,10,21,15,2,24,6,9,18,22,3,17,19,16,5,14,4,20,12,23/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCONCCCCCCOCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O3S |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.182 |
Area: | 623.821 |
Solvation: | -4.41352 |
Coulombic: | -51.4979 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.76 |
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 |
---|