ChemDB: Chemical Search
Download
Chemical ID: 7090439
Chemical ID:
7090439
Name [?]:
methyl 3-(1-naphthyl)-3-oxo-propanoate
SMILES [?]:
COC(=O)CC(=O)c1cccc2c1cccc2
InChi [?]:
InChI=1/C14H12O3/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,10,17,11,14,9,5,12,13,8,6,3,7,4,2/rA:17nCOCOCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;d14;s15;s12d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12O3 |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.25269 |
Area: | 404.188 |
Solvation: | -3.85202 |
Coulombic: | -25.4808 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 228.243 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.25 |
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 |
---|