ChemDB: Chemical Search
Download
Chemical ID: 4291008
Chemical ID:
4291008
Name [?]:
N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(2-nitrophenoxy)-acetamide
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C23H21N3O6/c1-30-22-13-18(11-12-21(22)31-15-17-7-3-2-4-8-17)14-24-25-23(27)16-32-20-10-6-5-9-19(20)26(28)29/h2-14H,15-16H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,27,26,12,16,28,25,6,7,4,17,10,22,11,5,29,24,8,3,20,18,19,30,21,31,32,2,9,23/E:(3,4)(7,8)(28,29)/CRV:26.5/rA:32nCOCCCCCCOCCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.320073 |
Area: | 692.089 |
Solvation: | -17.6223 |
Coulombic: | -49.0698 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 435.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.72 |
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 |
---|