ChemDB: Chemical Search
Download
Chemical ID: 6706584
Chemical ID:
6706584
Name [?]:
4-oxo-4-(p-tolylmethylamino)but-2-enoate
SMILES [?]:
Cc1ccc(cc1)CNC(=O)C=CC(=O)[O-]
InChi [?]:
InChI=1/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,12,13,8,2,5,10,14,9,11,15,16/E:(2,3)(4,5)(15,16)/rA:16nCCCCCCCCNCOCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;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: | -36.4081 |
Area: | 413.841 |
Solvation: | -46.7541 |
Coulombic: | -18.2549 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 218.229 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.04 |
LogP (Chemaxon): | 1.67 |
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 |
---|