ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7305701

Chemical ID:

7305701

Name [?]:

N-isopropyl-2-(6-methylbenzofuran-3-yl)-acetamide

SMILES [?]:

Cc1ccc2c(c1)occ2CC(=O)NC(C)C

InChi [?]:

InChI=1/C14H17NO2/c1-9(2)15-14(16)7-11-8-17-13-6-10(3)4-5-12(11)13/h4-6,8-9H,7H2,1-3H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:16,17,1,3,4,7,11,9,15,2,10,5,6,12,14,13,8/E:(1,2)/rA:17nCCCCCCCOCCCCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s10;s11;d12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₂
All Atoms:	34
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.58425
Area:	428.369
Solvation:	-3.12498
Coulombic:	-27.3356

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	231.29
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.52
LogP (Chemaxon):	2.86

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