ChemDB: Chemical Search
Download
Chemical ID: 4665621
Chemical ID:
4665621
Name [?]:
2-(4-pyridylmethylene)benzofuran-3-one
SMILES [?]:
c1ccc2c(c1)C(=O)C(=Cc3ccncc3)O2
InChi [?]:
InChI=1/C14H9NO2/c16-14-11-3-1-2-4-12(11)17-13(14)9-10-5-7-15-8-6-10/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,16,13,15,10,11,5,4,9,7,14,8,17/E:(5,6)(7,8)/rA:17nCCCCCCCOCCCCCNCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s4s9;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14632 |
Area: | 386.872 |
Solvation: | -2.52548 |
Coulombic: | -22.8183 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 223.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.02 |
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 |
---|