ChemDB: Chemical Search
Download
Chemical ID: 4569667
Chemical ID:
4569667
Name [?]:
3-[(5-bromo-2-hydroxy-3-methyl-phenyl)methylene]-5,6-dimethoxy-indolin-2-one
SMILES [?]:
Cc1cc(cc(c1O)C=C2c3cc(c(cc3NC2=O)OC)OC)Br
InChi [?]:
InChI=1/C18H16BrNO4/c1-9-4-11(19)5-10(17(9)21)6-13-12-7-15(23-2)16(24-3)8-14(12)20-18(13)22/h4-8,21H,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,23,21,3,5,9,12,15,2,6,4,11,10,16,13,14,7,18,24,17,8,19,22,20/rA:24nCCCCCCCOCCCCCCCCNCOOCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;w9;s10;s11;d12;s13;d14;d11s15;s16;s10s17;d18;s14;s20;s13;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.5762 |
Area: | 498.623 |
Solvation: | -5.88937 |
Coulombic: | -50.8518 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.228 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.61 |
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 |
---|