ChemDB: Chemical Search
Download
Chemical ID: 4193455
Chemical ID:
4193455
Name [?]:
methyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES [?]:
CC1=C(C(C2=C(N1)CCCC2=O)c3coc4ccccc4c3=O)C(=O)OC
InChi [?]:
InChI=1/C21H19NO5/c1-11-17(21(25)26-2)18(19-14(22-11)7-5-8-15(19)23)13-10-27-16-9-4-3-6-12(16)20(13)24/h3-4,6,9-10,18,22H,5,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,19,18,9,20,8,10,17,14,2,21,13,6,11,16,3,4,5,22,24,7,12,23,25,26,15/rA:27cCCCCCCNCCCCOCCOCCCCCCCOCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s9;s5s10;d11;s4;d13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;d22;s3;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.68333 |
Area: | 512.601 |
Solvation: | -4.13168 |
Coulombic: | -52.4494 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.12 |
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 |
---|