ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5140616

Chemical ID:

5140616

Name [?]:

N-(2,4,6-tribromophenyl)pent-4-enamide

SMILES [?]:

C=CCCC(=O)Nc1c(cc(cc1Br)Br)Br

InChi [?]:

InChI=1/C11H10Br3NO/c1-2-3-4-10(16)15-11-8(13)5-7(12)6-9(11)14/h2,5-6H,1,3-4H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,10,12,11,9,13,5,8,15,16,14,7,6/E:(5,6)(8,9)(13,14)/rA:16nCCCCCONCCCCCCBrBrBr/rB:d1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s11;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀Br₃NO
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	9.43574
Area:	447.426
Solvation:	-1.7499
Coulombic:	-21.8255

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	411.915
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.69
LogP (Chemaxon):	3.65

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