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Chemical ID: 6761418

Cc1cc(c(c([nH+]1)OCC(=O)NN=Cc2ccc(o2)c3ccc(cc3Cl)Cl)C#N)COC

Chemical ID:

6761418

Name [?]:

2-[[5-cyano-4-(methoxymethyl)-2-methyl-1H-pyridin-6-yl]oxy]-N-[[5-(2,4-dichlorophenyl)-2-furyl]methyleneamino]acetamide

SMILES [?]:

Cc1cc(c(c([nH+]1)OCC(=O)NN=Cc2ccc(o2)c3ccc(cc3Cl)Cl)C#N)COC

InChi [?]:

InChI=1/C22H18Cl2N4O4/c1-13-7-14(11-30-2)18(9-25)22(27-13)31-12-21(29)28-26-10-16-4-6-20(32-16)17-5-3-15(23)8-19(17)24/h3-8,10H,11-12H2,1-2H3,(H,28,29)/p+1

InChi Info:

AuxInfo=1/1/N:1,32,22,16,21,17,3,24,28,14,30,9,2,4,23,15,20,5,25,18,10,6,27,26,29,13,7,12,11,31,8,19/rA:32nCCCCCCN+OCCONNCCCCCOCCCCCCClClCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s25;s23;s5;t28;s4;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉Cl₂N₄O₄₊
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.7179
Area:	705.738
Solvation:	-39.3614
Coulombic:	-32.1299

Bond Count [?]

All:	34
Single:	23
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.316
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.8
LogP (Chemaxon):	3.56

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