ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5519875

Chemical ID:

5519875

Name [?]:

N-[4-(4-ethoxyphenoxy)phenyl]pyridine-4-carboxamide

SMILES [?]:

CCOc1ccc(cc1)Oc2ccc(cc2)NC(=O)c3ccncc3

InChi [?]:

InChI=1/C20H18N2O3/c1-2-24-17-7-9-19(10-8-17)25-18-5-3-16(4-6-18)22-20(23)15-11-13-21-14-12-15/h3-14H,2H2,1H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,2,13,15,12,16,5,9,6,8,21,25,22,24,20,14,4,11,7,18,23,17,19,3,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCCOCCCCCCOCCCCCCNCOCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.47093
Area:	559.248
Solvation:	-4.51028
Coulombic:	-40.7657

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	334.369
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.56
LogP (Chemaxon):	3.31

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