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Chemical ID: 6761414

Cc1cc(c(c([nH+]1)OCC(=O)NN=Cc2ccc(cc2)OCc3ccc(cc3Cl)Cl)C#N)COC

Chemical ID:

6761414

Name [?]:

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

SMILES [?]:

Cc1cc(c(c([nH+]1)OCC(=O)NN=Cc2ccc(cc2)OCc3ccc(cc3Cl)Cl)C#N)COC

InChi [?]:

InChI=1/C25H22Cl2N4O4/c1-16-9-19(13-33-2)22(11-28)25(30-16)35-15-24(32)31-29-12-17-3-7-21(8-4-17)34-14-18-5-6-20(26)10-23(18)27/h3-10,12H,13-15H2,1-2H3,(H,31,32)/p+1

InChi Info:

AuxInfo=1/1/N:1,35,16,20,24,25,17,19,3,27,31,14,33,22,9,2,15,23,4,26,18,5,28,10,6,30,29,32,13,7,12,11,34,21,8/E:(3,4)(7,8)/rA:35nCCCCCCN+OCCONNCCCCCCCOCCCCCCCClClCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s28;s26;s5;t31;s4;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃Cl₂N₄O₄₊
All Atoms:	58
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.4443
Area:	800.222
Solvation:	-42.4498
Coulombic:	-30.1376

Bond Count [?]

All:	37
Single:	25
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.38
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.77
LogP (Chemaxon):	4.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value