ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7283851

Chemical ID:

7283851

Name [?]:

1-cyanoethyl 2-(6-methylbenzofuran-3-yl)acetate

SMILES [?]:

Cc1ccc2c(c1)occ2CC(=O)OC(C)C#N

InChi [?]:

InChI=1/C14H13NO3/c1-9-3-4-12-11(8-17-13(12)5-9)6-14(16)18-10(2)7-15/h3-5,8,10H,6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,3,4,7,11,17,9,2,15,10,5,6,12,18,13,8,14/rA:18cCCCCCCCOCCCCOOCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s10;s11;d12;s12;s14;s15;s15;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃NO₃
All Atoms:	31
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.75324
Area:	447.869
Solvation:	-3.44348
Coulombic:	-28.4187

Bond Count [?]

All:	19
Single:	13
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	243.258
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.19
LogP (Chemaxon):	3.17

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