ChemDB: Chemical Search
Download
Chemical ID: 6341813
Chemical ID:
6341813
Name [?]:
6-[(2-ethyl-6-methyl-phenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxylic acid
SMILES [?]:
CCc1cccc(c1NC(=O)C2C3C=CC(C2C(=O)O)O3)C
InChi [?]:
InChI=1/C17H19NO4/c1-3-10-6-4-5-9(2)15(10)18-16(19)13-11-7-8-12(22-11)14(13)17(20)21/h4-8,11-14H,3H2,1-2H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,22,2,5,6,4,14,15,7,3,13,16,12,17,8,10,18,9,11,19,20,21/E:(20,21)/rA:22cCCCCCCCCNCOCCCCCCCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;s12s16;s17;d18;s18;s13s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.11524 |
Area: | 441.909 |
Solvation: | -3.93249 |
Coulombic: | -54.1879 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 301.337 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.35 |
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 |
---|