ChemDB: Chemical Search
Download
Chemical ID: 4953148
Chemical ID:
4953148
Name [?]:
[4-(2,2-dicyanovinyl)phenyl] acetate
SMILES [?]:
CC(=O)Oc1ccc(cc1)C=C(C#N)C#N
InChi [?]:
InChI=1/C12H8N2O2/c1-9(15)16-12-4-2-10(3-5-12)6-11(7-13)8-14/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,11,13,15,2,8,12,5,14,16,3,4/E:(2,3)(4,5)(7,8)(13,14)/rA:16nCCOOCCCCCCCCCNCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;t13;s12;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56859 |
Area: | 416.26 |
Solvation: | -2.8379 |
Coulombic: | -24.0168 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 212.204 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.84 |
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 |
---|