ChemDB: Chemical Search
Download
Chemical ID: 5844251
Chemical ID:
5844251
Name [?]:
[2-[[2-(4-bromo-2,6-dimethyl-phenoxy)acetyl]aminoiminomethyl]phenyl] acetate
SMILES [?]:
Cc1cc(cc(c1OCC(=O)NN=Cc2ccccc2OC(=O)C)C)Br
InChi [?]:
InChI=1/C19H19BrN2O4/c1-12-8-16(20)9-13(2)19(12)25-11-18(24)22-21-10-15-6-4-5-7-17(15)26-14(3)23/h4-10H,11H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,24,17,18,16,19,3,5,14,9,2,6,22,15,4,20,10,7,26,13,12,23,11,8,21/E:(1,2)(8,9)(12,13)/rA:26nCCCCCCCOCCONNCCCCCCCOCOCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.50774 |
Area: | 604.228 |
Solvation: | -5.59796 |
Coulombic: | -43.9607 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.24 |
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 |
---|