ChemDB: Chemical Search
Download
Chemical ID: 5037428
Chemical ID:
5037428
Name [?]:
N-[(3-hydroxy-4-nitro-phenyl)methyleneamino]-2-(2,3,6-trimethylphenoxy)-acetamide
SMILES [?]:
Cc1ccc(c(c1C)OCC(=O)NN=Cc2ccc(c(c2)O)[N+](=O)[O-])C
InChi [?]:
InChI=1/C18H19N3O5/c1-11-4-5-12(2)18(13(11)3)26-10-17(23)20-19-9-14-6-7-15(21(24)25)16(22)8-14/h4-9,22H,10H2,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,26,8,3,4,17,18,21,15,10,2,5,7,16,19,20,11,6,14,13,23,22,12,24,25,9/E:(24,25)/CRV:21.5/rA:26nCCCCCCCCOCCONNCCCCCCCON+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;d23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.56777 |
Area: | 576.345 |
Solvation: | -12.8409 |
Coulombic: | -51.2756 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.361 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.09 |
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 |
---|