ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7178283

Chemical ID:

7178283

Name [?]:

ethyl 2-cyano-3-(2-propoxyphenyl)-prop-2-enoate

SMILES [?]:

CCCOc1ccccc1C=C(C#N)C(=O)OCC

InChi [?]:

InChI=1/C15H17NO3/c1-3-9-19-14-8-6-5-7-12(14)10-13(11-16)15(17)18-4-2/h5-8,10H,3-4,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,18,8,7,9,6,3,11,13,10,12,5,15,14,16,17,4/rA:19nCCCOCCCCCCCCCNCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;t13;s12;d15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇NO₃
All Atoms:	36
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.32096
Area:	486.861
Solvation:	-2.85057
Coulombic:	-32.0654

Bond Count [?]

All:	19
Single:	13
Double:	5
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	259.3
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.57
LogP (Chemaxon):	2.93

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