ChemDB: Chemical Search
Download
Chemical ID: 5165990
Chemical ID:
5165990
Name [?]:
ethyl 3-(2-ethoxycarbonylethyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)CCc1cc([nH]c1C(=O)OCC)C
InChi [?]:
InChI=1/C13H19NO4/c1-4-17-11(15)7-6-10-8-9(3)14-12(10)13(16)18-5-2/h8,14H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,2,16,7,6,9,10,8,4,12,13,11,5,14,3,15/rA:18nCCOCOCCCCCNCCOOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d8s11;s12;d13;s13;s15;s16;s10;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24159 |
Area: | 477.828 |
Solvation: | -2.7041 |
Coulombic: | -49.0819 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 253.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.12 |
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 |
---|