ChemDB: Chemical Search
Download
Chemical ID: 6883337
Chemical ID:
6883337
Name [?]:
N-(3-chlorophenyl)-2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc(c4)Cl
InChi [?]:
InChI=1/C21H16ClN3O2S/c1-13-5-7-14(8-6-13)17-11-28-20-19(17)21(27)25(12-23-20)10-18(26)24-16-4-2-3-15(22)9-16/h2-9,11-12H,10H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,3,7,4,6,27,18,9,16,2,5,26,22,8,19,12,11,13,28,17,21,15,20,14,10/E:(5,6)(7,8)/rA:28nCCCCCCCCCSCCCONCNCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClN3O2S |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4455 |
Area: | 607.337 |
Solvation: | -3.73792 |
Coulombic: | -43.6855 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.889 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.84 |
LogP (Chemaxon): | 4.71 |
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 |
---|