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Chemical ID: 6628694

COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

6628694

Name [?]:

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methyleneamino]-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H20ClN3O6/c1-31-22-12-17(8-11-21(22)32-14-16-6-9-18(24)10-7-16)13-25-26-23(28)15-33-20-5-3-2-4-19(20)27(29)30/h2-13H,14-15H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,26,12,16,6,13,15,7,4,18,10,23,11,5,14,30,25,8,3,21,17,19,20,31,22,32,33,2,9,24/E:(6,7)(9,10)(29,30)/CRV:27.5/rA:33nCOCCCCCCOCCCCCCCClCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀ClN₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	0.591787
Area:	727.561
Solvation:	-17.5972
Coulombic:	-49.1894

Bond Count [?]

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

Chemical Properties

Molecular Weight:	469.874
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.34
LogP (Chemaxon):	4.76

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

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Chemical Mix	Source	External ID	Descriptor	Value