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Chemical ID: 5584618

CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)c3cccc(c3)[N+](=O)[O-]

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

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