ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5173313

Chemical ID:

5173313

Name [?]:

N,N-diethyl-5-phenyl-pyridine-3-carboxamide

SMILES [?]:

CCN(CC)C(=O)c1cc(cnc1)c2ccccc2

InChi [?]:

InChI=1/C16H18N2O/c1-3-18(4-2)16(19)15-10-14(11-17-12-15)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,17,16,18,15,19,9,11,13,14,10,8,6,12,3,7/E:(1,2)(3,4)(6,7)(8,9)/rA:19nCCNCCCOCCCCNCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;d11;d8s12;s10;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.93002
Area:	445.162
Solvation:	-2.19902
Coulombic:	-23.6057

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	254.327
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.1
LogP (Chemaxon):	2.25

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