ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5551102

Chemical ID:

5551102

Name [?]:

5,6-dichloro-N-phenethyl-pyridine-3-carboxamide

SMILES [?]:

c1ccc(cc1)CCNC(=O)c2cc(c(nc2)Cl)Cl

InChi [?]:

InChI=1/C14H12Cl2N2O/c15-12-8-11(9-18-13(12)16)14(19)17-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,7,8,13,17,4,12,14,15,10,19,18,9,16,11/E:(2,3)(4,5)/rA:19nCCCCCCCCNCOCCCCNCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂Cl₂N₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2336
Area:	497.293
Solvation:	-2.19868
Coulombic:	-29.2232

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	295.163
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.38
LogP (Chemaxon):	3.07

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