ChemDB: Chemical Search
Download
Chemical ID: 4212688
Chemical ID:
4212688
Name [?]:
2-(3,5-dimethylphenoxy)-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1cc(cc(c1)OCC(=O)Nc2ccc(cc2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H16N2O4/c1-11-7-12(2)9-15(8-11)22-10-16(19)17-13-3-5-14(6-4-13)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,22,14,18,15,17,3,7,5,9,2,4,13,16,6,10,12,19,11,20,21,8/E:(1,2)(3,4)(5,6)(8,9)(11,12)(20,21)/CRV:18.5/rA:22nCCCCCCCOCCONCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.53506 |
Area: | 517.136 |
Solvation: | -9.39334 |
Coulombic: | -39.3842 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 300.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.76 |
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 |
---|