ChemDB: Chemical Search
Download
Chemical ID: 7496213
Chemical ID:
7496213
Name [?]:
4-(4-isopentyloxyphenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CC(C)CCOc1ccc(cc1)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C15H19NO4/c1-11(2)9-10-20-13-5-3-12(4-6-13)16-14(17)7-8-15(18)19/h3-8,11H,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,9,11,8,12,16,17,4,5,2,10,7,14,18,13,15,19,20,6/E:(1,2)(3,4)(5,6)(18,19)/rA:20nCCCCCOCCCCCCNCOCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19NO4 |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0067 |
Area: | 512.785 |
Solvation: | -3.81292 |
Coulombic: | -55.3359 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 277.316 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.87 |
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 |
---|