ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7254048

Chemical ID:

7254048

Name [?]:

N-(4-phenylphenyl)pyridine-2-carboxamide

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)NC(=O)c3ccccn3

InChi [?]:

InChI=1/C18H14N2O/c21-18(17-8-4-5-13-19-17)20-16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-13H,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,18,19,3,5,17,8,12,9,11,20,4,7,10,16,14,21,13,15/E:(2,3)(6,7)(9,10)(11,12)/rA:21nCCCCCCCCCCCCNCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₂O
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.96424
Area:	480.724
Solvation:	-2.05387
Coulombic:	-30.545

Bond Count [?]

All:	23
Single:	13
Double:	10
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	274.317
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.77
LogP (Chemaxon):	3.87

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