ChemDB: Chemical Search
Download
Chemical ID: 4105610
Chemical ID:
4105610
Name [?]:
2-[[2,5-dimethyl-1-(4-pyridyl)pyrrol-3-yl]methylene]indane-1,3-dione
SMILES [?]:
Cc1cc(c(n1c2ccncc2)C)C=C3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C21H16N2O2/c1-13-11-15(14(2)23(13)16-7-9-22-10-8-16)12-19-20(24)17-5-3-4-6-18(17)21(19)25/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,20,21,19,22,8,12,9,11,3,14,2,5,4,7,18,23,15,16,24,10,6,17,25/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)(24,25)/rA:25nCCCCCNCCCNCCCCCCOCCCCCCCO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s4;d14;s15;d16;s16;s18;d19;s20;d21;d18s22;s15s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75377 |
Area: | 528.175 |
Solvation: | -3.4506 |
Coulombic: | -25.9437 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.364 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.72 |
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 |
---|