ChemDB: Chemical Search
Download
Chemical ID: 4206359
Chemical ID:
4206359
Name [?]:
4-[4-(carboxymethoxy)phenyl]amino-4-oxo-but-2-enoic acid
SMILES [?]:
c1cc(ccc1NC(=O)C=CC(=O)O)OCC(=O)O
InChi [?]:
InChI=1/C12H11NO6/c14-10(5-6-11(15)16)13-8-1-3-9(4-2-8)19-7-12(17)18/h1-6H,7H2,(H,13,14)(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,11,16,6,3,8,12,17,7,9,13,14,18,19,15/E:(1,2)(3,4)(15,16)(17,18)/rA:19nCCCCCCNCOCCCOOOCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;d12;s12;s3;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO6 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.23397 |
Area: | 456.643 |
Solvation: | -6.18212 |
Coulombic: | -79.271 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 265.219 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.24 |
LogP (Chemaxon): | 0.87 |
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 |
---|