ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5181138

Chemical ID:

5181138

Name [?]:

1-(3-pyrrol-1-ylbenzofuran-2-yl)ethanone

SMILES [?]:

CC(=O)c1c(c2ccccc2o1)n3cccc3

InChi [?]:

InChI=1/C14H11NO2/c1-10(16)14-13(15-8-4-5-9-15)11-6-2-3-7-12(11)17-14/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,8,9,15,16,7,10,14,17,2,6,11,5,4,13,3,12/E:(4,5)(8,9)/rA:17nCCOCCCCCCCCONCCCC/rB:s1;d2;s2;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s5;s13;d14;s15;s13d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.48599
Area:	390.972
Solvation:	-2.2883
Coulombic:	-22.5793

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	225.243
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.91
LogP (Chemaxon):	2.36

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