ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5623063

Chemical ID:

5623063

Name [?]:

ethyl 2-cyano-3-[2-(cyanomethoxy)phenyl]-prop-2-enoate

SMILES [?]:

CCOC(=O)C(=Cc1ccccc1OCC#N)C#N

InChi [?]:

InChI=1/C14H12N2O3/c1-2-18-14(17)12(10-16)9-11-5-3-4-6-13(11)19-8-7-15/h3-6,9H,2,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,10,11,9,12,16,15,7,18,8,6,13,4,17,19,5,3,14/rA:19nCCOCOCCCCCCCCOCCNCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;t16;s6;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.03704
Area:	476.879
Solvation:	-3.88494
Coulombic:	-33.812

Bond Count [?]

All:	19
Single:	12
Double:	5
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	256.257
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.28
LogP (Chemaxon):	2.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value