ChemDB: Chemical Search
Download
Chemical ID: 5538855
Chemical ID:
5538855
Name [?]:
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methyleneamino]propanamide
SMILES [?]:
CC(C(=O)NN=Cc1cc(c(c(c1)OC)O)[N+](=O)[O-])Oc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C17H15Cl2N3O6/c1-9(28-14-4-3-11(18)7-12(14)19)17(24)21-20-8-10-5-13(22(25)26)16(23)15(6-10)27-2/h3-9,23H,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,15,23,22,9,13,25,7,2,8,24,26,10,21,12,11,3,28,27,6,5,17,16,4,18,19,14,20/E:(25,26)/CRV:22.5/rA:28cCCCONNCCCCCCCOCON+OO-OCCCCCCClCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s10;d17;s17;s2;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15Cl2N3O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 0.695858 |
Area: | 613.717 |
Solvation: | -14.6471 |
Coulombic: | -57.3243 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.223 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 5.37 |
LogP (Chemaxon): | 4.01 |
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 |
---|