ChemDB: Chemical Search
Download
Chemical ID: 6740321
Chemical ID:
6740321
Name [?]:
2-(1-naphthyl)-4-(1H-pyridin-5-ylmethylene)oxazol-5-one
SMILES [?]:
c1ccc2c(c1)cccc2C3=NC(=Cc4ccc[nH+]c4)C(=O)O3
InChi [?]:
InChI=1/C19H12N2O2/c22-19-17(11-13-5-4-10-20-12-13)21-18(23-19)16-9-3-7-14-6-1-2-8-15(14)16/h1-12H/p+1
InChi Info:
AuxInfo=1/1/N:1,2,8,17,16,6,7,3,9,18,14,20,15,5,4,10,13,11,21,19,12,22,23/rA:23nCCCCCCCCCCCNCCCCCCN+CCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;w13;s14;s15;d16;s17;d18;d15s19;s13;d21;s11s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13N2O2+ |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.2319 |
Area: | 483.388 |
Solvation: | -35.3166 |
Coulombic: | -18.8611 |
Bond Count [?]
All: | 26 |
Single: | 15 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.35 |
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 |
---|