ChemDB: Chemical Search
Download
Chemical ID: 6407306
Chemical ID:
6407306
Name [?]:
N-[(2-allyloxy-5-bromo-phenyl)methyleneamino]-2-(2-nitrophenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1cc(ccc1OCC=C)Br)Oc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C19H18BrN3O5/c1-3-10-27-17-9-8-15(20)11-14(17)12-21-22-19(24)13(2)28-18-7-5-4-6-16(18)23(25)26/h3-9,11-13H,1,10H2,2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:17,1,16,23,22,24,21,11,12,15,9,7,2,8,10,25,13,20,3,18,6,5,26,4,27,28,14,19/E:(25,26)/CRV:23.5/rA:28cCCCONNCCCCCCCOCCCBrOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;d16;s10;s2;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrN3O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.28417 |
Area: | 619.68 |
Solvation: | -14.2078 |
Coulombic: | -44.0582 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.3 |
LogP (Chemaxon): | 4.79 |
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 |
---|