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Chemical ID: 4453421

Chemical ID:

4453421

Name [?]:

3-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole

SMILES [?]:

COc1ccc(c(c1)OC)c2nc(no2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C16H13ClN2O3/c1-20-12-7-8-13(14(9-12)21-2)16-18-15(19-22-16)10-3-5-11(17)6-4-10/h3-9H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,21,18,20,4,5,8,16,19,3,6,7,13,11,22,12,14,2,9,15/E:(3,4)(5,6)/rA:22nCOCCCCCCOCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.68566
Area:	514.935
Solvation:	-4.18772
Coulombic:	-28.0181

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	316.739
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.56
LogP (Chemaxon):	4.09

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