ChemDB: Chemical Search
Download
Chemical ID: 6045927
Chemical ID:
6045927
Name [?]:
phenethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES [?]:
c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
InChi [?]:
InChI=1/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,13,16,12,7,8,19,4,14,17,18,10,21,20,11,9/E:(2,3)(4,5)/rA:21nCCCCCCCCOCOCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51356 |
Area: | 496.043 |
Solvation: | -3.88751 |
Coulombic: | -53.8684 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 284.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.64 |
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 |
---|