ChemDB: Chemical Search
Download
Chemical ID: 6699904
Chemical ID:
6699904
Name [?]:
4-(2,4-dimethylphenyl)amino-4-oxo-but-2-enoate
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C12H13NO3/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,3,4,12,13,7,2,6,5,10,14,9,11,15,16/E:(15,16)/rA:16nCCCCCCCCNCOCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12NO3- |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -36.4505 |
Area: | 397.908 |
Solvation: | -46.3982 |
Coulombic: | -17.6203 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 218.229 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.12 |
LogP (Chemaxon): | 1.87 |
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 |
---|