ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7166830

Chemical ID:

7166830

Name [?]:

methyl 2-[5-bromo-2-(difluoromethoxy)benzoyl]aminoacetate

SMILES [?]:

COC(=O)CNC(=O)c1cc(ccc1OC(F)F)Br

InChi [?]:

InChI=1/C11H10BrF2NO4/c1-18-9(16)5-15-10(17)7-4-6(12)2-3-8(7)19-11(13)14/h2-4,11H,5H2,1H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,12,13,10,5,11,9,14,3,7,16,19,17,18,6,4,8,2,15/E:(13,14)/rA:19nCOCOCNCOCCCCCCOCFFBr/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;s15;s16;s16;s11;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀BrF₂NO₄
All Atoms:	29
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	6.91125
Area:	454.782
Solvation:	-4.4583
Coulombic:	-59.1411

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.56
LogP (Chemaxon):	None

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