ChemDB: Chemical Search
Download
Chemical ID: 5657760
Chemical ID:
5657760
Name [?]:
(7,8-dimethyl-2-oxo-chromen-4-yl)methyl 4-cyanobenzoate
SMILES [?]:
Cc1ccc2c(cc(=O)oc2c1C)COC(=O)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C20H15NO4/c1-12-3-8-17-16(9-18(22)25-19(17)13(12)2)11-24-20(23)15-6-4-14(10-21)5-7-15/h3-9H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,3,20,22,19,23,4,7,24,14,2,12,21,18,6,5,8,11,16,25,9,17,15,10/E:(4,5)(6,7)/rA:25nCCCCCCCCOOCCCCOCOCCCCCCCN/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s12;s6;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5496 |
Area: | 556.102 |
Solvation: | -3.35292 |
Coulombic: | -43.1318 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.337 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.19 |
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 |
---|