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Chemical ID: 5584618
Chemical ID:
5584618
Name [?]:
N-(2,5-diethoxy-4-morpholino-phenyl)-3-nitro-benzamide
SMILES [?]:
CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H25N3O6/c1-3-29-19-14-18(23-8-10-28-11-9-23)20(30-4-2)13-17(19)22-21(25)15-6-5-7-16(12-15)24(26)27/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:18,1,17,2,24,23,25,11,15,12,14,27,5,8,22,26,6,9,7,4,20,19,10,28,21,29,30,13,16,3/E:(8,9)(10,11)(26,27)/CRV:24.5/rA:30nCCOCCCCCCNCCOCCOCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s7;s16;s17;s6;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.71734 |
Area: | 649.04 |
Solvation: | -11.5087 |
Coulombic: | -61.1185 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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