ChemDB: Chemical Search
Download
Chemical ID: 4846389
Chemical ID:
4846389
Name [?]:
(1-methyl-2-morpholino-ethyl) 9H-xanthene-9-carboxylate
SMILES [?]:
CC(CN1CCOCC1)OC(=O)C2c3ccccc3Oc4c2cccc4
InChi [?]:
InChI=1/C21H23NO4/c1-15(14-22-10-12-24-13-11-22)25-21(23)20-16-6-2-4-8-18(16)26-19-9-5-3-7-17(19)20/h2-9,15,20H,10-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,24,17,25,15,23,18,26,5,9,6,8,3,2,14,22,19,21,13,11,4,12,7,10,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:26cCCCNCCOCCOCOCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s13s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.92903 |
Area: | 555.109 |
Solvation: | -3.9487 |
Coulombic: | -41.7955 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.92 |
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 |
---|