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Chemical ID: 6645845

CC(C(=O)NN=Cc1ccc(c(c1)OC)OCc2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6645845

Name [?]:

N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(4-nitrophenoxy)-propanamide

SMILES [?]:

CC(C(=O)NN=Cc1ccc(c(c1)OC)OCc2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H23N3O6/c1-17(33-21-11-9-20(10-12-21)27(29)30)24(28)26-25-15-19-8-13-22(23(14-19)31-2)32-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,15,21,20,22,19,23,9,27,29,26,30,10,13,7,17,2,18,8,28,25,11,12,3,6,5,31,4,32,33,14,16,24/E:(4,5)(6,7)(9,10)(11,12)(29,30)/CRV:27.5/rA:33cCCCONNCCCCCCCOCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s17;s18;d19;s20;d21;d18s22;s2;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	3.36497
Area:	722.027
Solvation:	-14.6857
Coulombic:	-51.8155

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.456
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.24
LogP (Chemaxon):	4.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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