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Chemical ID: 4751749

Chemical ID:

4751749

Name [?]:

5-(2,3-dihydrobenzofuran-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

SMILES [?]:

c1cc(ccc1c2nc(on2)c3ccc4c(c3)CCO4)F

InChi [?]:

InChI=1/C16H11FN2O2/c17-13-4-1-10(2-5-13)15-18-16(21-19-15)12-3-6-14-11(9-12)7-8-20-14/h1-6,9H,7-8H2

InChi Info:

AuxInfo=1/0/N:1,5,13,2,4,14,18,19,17,6,16,12,3,15,7,9,21,8,11,20,10/E:(1,2)(4,5)/rA:21nCCCCCCCNCONCCCCCCCCOF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁FN₂O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21657
Area:	462.639
Solvation:	-3.34941
Coulombic:	-24.8283

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	282.269
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.03
LogP (Chemaxon):	3.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value