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Chemical ID: 7254930

Chemical ID:

7254930

Name [?]:

N-(2-bromo-4-methyl-phenyl)pyridine-2-carboxamide

SMILES [?]:

Cc1ccc(c(c1)Br)NC(=O)c2ccccn2

InChi [?]:

InChI=1/C13H11BrN2O/c1-9-5-6-11(10(14)8-9)16-13(17)12-4-2-3-7-15-12/h2-8H,1H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,14,15,13,3,4,16,7,2,6,5,12,10,8,17,9,11/rA:17nCCCCCCCBrNCOCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁BrN₂O
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0717
Area:	423.335
Solvation:	-1.51167
Coulombic:	-29.1939

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	291.143
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.07
LogP (Chemaxon):	2.8

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value