ChemDB: Chemical Search
Download
Chemical ID: 5845065
Chemical ID:
5845065
Name [?]:
[2-[[2-(2,6-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
Cc1cccc(c1OCC(=O)NN=Cc2ccccc2OC(=O)c3cc(c(c(c3)OC)OC)OC)C
InChi [?]:
InChI=1/C27H28N2O7/c1-17-9-8-10-18(2)25(17)35-16-24(30)29-28-15-19-11-6-7-12-21(19)36-27(31)20-13-22(32-3)26(34-5)23(14-20)33-4/h6-15H,16H2,1-5H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,36,31,35,33,17,18,4,3,5,16,19,29,25,14,9,2,6,15,24,20,28,26,10,7,27,22,13,12,11,23,30,34,32,8,21/E:(1,2)(3,4)(9,10)(13,14)(17,18)(22,23)(32,33)/rA:36nCCCCCCCOCCONNCCCCCCCOCOCCCCCCOCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94904 |
Area: | 754.939 |
Solvation: | -9.92443 |
Coulombic: | -67.3877 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.42 |
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 |
---|