ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7529254

Chemical ID:

7529254

Name [?]:

3-ethoxy-4-(m-tolylmethoxy)benzonitrile

SMILES [?]:

CCOc1cc(ccc1OCc2cccc(c2)C)C#N

InChi [?]:

InChI=1/C17H17NO2/c1-3-19-17-10-14(11-18)7-8-16(17)20-12-15-6-4-5-13(2)9-15/h4-10H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,14,15,13,7,8,17,5,19,11,16,6,12,9,4,20,3,10/rA:20nCCOCCCCCCOCCCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s6;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₂
All Atoms:	37
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	7.74403
Area:	499.491
Solvation:	-4.74324
Coulombic:	-18.9985

Bond Count [?]

All:	21
Single:	14
Double:	6
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.88
LogP (Chemaxon):	None

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