ChemDB: Chemical Search
Download
Chemical ID: 7021078
Chemical ID:
7021078
Name [?]:
[2-ethoxy-4-(hexanoylaminoiminomethyl)phenyl] benzoate
SMILES [?]:
CCCCCC(=O)NN=Cc1ccc(c(c1)OCC)OC(=O)c2ccccc2
InChi [?]:
InChI=1/C22H26N2O4/c1-3-5-7-12-21(25)24-23-16-17-13-14-19(20(15-17)27-4-2)28-22(26)18-10-8-6-9-11-18/h6,8-11,13-16H,3-5,7,12H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,19,2,18,3,26,4,25,27,24,28,5,12,13,16,10,11,23,14,15,6,21,9,8,7,22,17,20/E:(8,9)(10,11)/rA:28nCCCCCCONNCCCCCCCOCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O4 |
All Atoms: | 54 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3351 |
Area: | 672.183 |
Solvation: | -5.46951 |
Coulombic: | -46.9199 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 382.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.81 |
LogP (Chemaxon): | 4.65 |
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 |
---|