ChemDB: Chemical Search
Download
Chemical ID: 4726130
Chemical ID:
4726130
Name [?]:
2,6-dimethyl-4-(4-methyl-2,6-dinitro-phenyl)-morpholine
SMILES [?]:
Cc1cc(c(c(c1)[N+](=O)[O-])N2CC(OC(C2)C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N3O5/c1-8-4-11(15(17)18)13(12(5-8)16(19)20)14-6-9(2)21-10(3)7-14/h4-5,9-10H,6-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,3,7,16,12,2,15,13,4,6,5,11,19,8,20,21,9,10,14/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:15.5,16.5/rA:21cCCCCCCCN+OO-NCCOCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;s13;s14;s11s15;s15;s13;s4;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N3O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -3.86502 |
Area: | 450.023 |
Solvation: | -15.1156 |
Coulombic: | -33.4002 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.73 |
LogP (Chemaxon): | 3.17 |
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 |
---|