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Chemical ID: 5989337

COc1ccccc1NC(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl

Chemical ID:

5989337

Name [?]:

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)-piperidine-1-carboxamide

SMILES [?]:

COc1ccccc1NC(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C21H21ClN4O3/c1-28-18-5-3-2-4-17(18)23-21(27)26-12-10-15(11-13-26)20-24-19(25-29-20)14-6-8-16(22)9-7-14/h2-9,15H,10-13H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,24,28,25,27,14,16,13,17,23,15,26,8,3,20,18,10,29,9,19,21,12,11,2,22/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCOCCCCCCNCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3778
Area:	641.529
Solvation:	-3.66046
Coulombic:	-51.2441

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	412.869
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.98
LogP (Chemaxon):	4.14

Name Annotations

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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