ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5327149

Chemical ID:

5327149

Name [?]:

2-(2-ethyl-3H-benzofuran-2-yl)-1H-imidazole

SMILES [?]:

CCC1(Cc2ccccc2O1)c3[nH]ccn3

InChi [?]:

InChI=1/C13H14N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-8H,2,9H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,7,8,6,9,14,15,4,5,10,12,3,13,16,11/E:(7,8)(14,15)/rA:16cCCCCCCCCCCOCNCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3s10;s3;s12;s13;d14;d12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.20548
Area:	380.613
Solvation:	-2.30985
Coulombic:	-25.6438

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	214.263
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.01
LogP (Chemaxon):	2.39

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

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Chemical Mix	Source	External ID	Descriptor	Value