ChemDB: Chemical Search
Download
Chemical ID: 6847003
Chemical ID:
6847003
Name [?]:
2-(2-chlorophenyl)-3-ethoxy-6,8-dimethyl-chromen-4-one
SMILES [?]:
CCOc1c(=O)c2cc(cc(c2oc1c3ccccc3Cl)C)C
InChi [?]:
InChI=1/C19H17ClO3/c1-4-22-19-16(21)14-10-11(2)9-12(3)17(14)23-18(19)13-7-5-6-8-15(13)20/h5-10H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,22,2,17,18,16,19,10,8,9,11,15,7,20,5,12,14,4,21,6,3,13/rA:23nCCOCCOCCCCCCOCCCCCCCClCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s14;s15;d16;s17;d18;d15s19;s20;s11;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClO3 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0384 |
Area: | 501.002 |
Solvation: | -2.48664 |
Coulombic: | -28.1185 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.789 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.16 |
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 |
---|