ChemDB: Chemical Search
Download
Chemical ID: 5806884
Chemical ID:
5806884
Name [?]:
1-(4-fluoro-3-nitro-phenyl)-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-5,7-dihydroindol-4-one
SMILES [?]:
Cc1c(c2c(n1c3ccc(c(c3)[N+](=O)[O-])F)CC(CC2=O)(C)C)CC(Cl)(Cl)Cl
InChi [?]:
InChI=1/C19H18Cl3FN2O3/c1-10-12(7-19(20,21)22)17-15(8-18(2,3)9-16(17)26)24(10)11-4-5-13(23)14(6-11)25(27)28/h4-6H,7-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,8,9,12,24,17,19,2,7,3,10,11,5,20,4,18,25,26,27,28,16,6,13,21,14,15/E:(2,3)(20,21,22)(27,28)/CRV:25.5/rA:28nCCCCCNCCCCCCN+OO-FCCCCOCCCCClClCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s10;s5;s17;s18;s4s19;d20;s18;s18;s3;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18Cl3FN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.87169 |
Area: | 585.28 |
Solvation: | -9.76032 |
Coulombic: | -28.5158 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.714 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 4.78 |
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 |
---|