ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7159424

Chemical ID:

7159424

Name [?]:

2-(2-allyl-6-ethoxy-4-formyl-phenoxy)acetonitrile

SMILES [?]:

CCOc1cc(cc(c1OCC#N)CC=C)C=O

InChi [?]:

InChI=1/C14H15NO3/c1-3-5-12-8-11(10-16)9-13(17-4-2)14(12)18-7-6-15/h3,8-10H,1,4-5,7H2,2H3

InChi Info:

AuxInfo=1/0/N:16,1,15,2,14,12,11,7,5,17,6,8,4,9,13,18,3,10/rA:18nCCOCCCCCCOCCNCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s8;s14;d15;s6;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₃
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.48279
Area:	468.964
Solvation:	-5.24131
Coulombic:	-26.5066

Bond Count [?]

All:	18
Single:	12
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	245.274
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.28
LogP (Chemaxon):	2.48

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