ChemDB: Chemical Search
Download
Chemical ID: 4570077
Chemical ID:
4570077
Name [?]:
methyl 2-(4-oxo-3-phenyl-chromen-7-yl)oxypropanoate
SMILES [?]:
CC(C(=O)OC)Oc1ccc2c(c1)occ(c2=O)c3ccccc3
InChi [?]:
InChI=1/C19H16O5/c1-12(19(21)22-2)24-14-8-9-15-17(10-14)23-11-16(18(15)20)13-6-4-3-5-7-13/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,22,21,23,20,24,9,10,13,15,2,19,8,11,16,12,17,3,18,4,5,14,7/E:(4,5)(6,7)/rA:24cCCCOOCOCCCCCCOCCCOCCCCCC/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s11s16;d17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.82905 |
Area: | 532.672 |
Solvation: | -4.48775 |
Coulombic: | -44.3019 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.71 |
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 |
---|