ChemDB: Chemical Search
Download
Chemical ID: 5591946
Chemical ID:
5591946
Name [?]:
[4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H20N2O4/c1-17-6-5-9-21(14-17)28-16-22(26)25-24-15-18-10-12-20(13-11-18)29-23(27)19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,4,3,25,29,5,16,20,17,19,7,14,9,2,15,24,18,6,10,22,13,12,11,23,8,21/E:(3,4)(7,8)(10,11)(12,13)/rA:29nCCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0908 |
Area: | 649.106 |
Solvation: | -6.13683 |
Coulombic: | -47.2274 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.61 |
LogP (Chemaxon): | 4.71 |
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 |
---|