ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6728166

Chemical ID:

6728166

Name [?]:

(2,6-dichlorophenyl)methyl-(ethoxycarbonylmethyl)ammonium

SMILES [?]:

CCOC(=O)C[NH2+]Cc1c(cccc1Cl)Cl

InChi [?]:

InChI=1/C11H13Cl2NO2/c1-2-16-11(15)7-14-6-8-9(12)4-3-5-10(8)13/h3-5,14H,2,6-7H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,12,11,13,8,6,9,10,14,4,16,15,7,5,3/E:(4,5)(9,10)(12,13)/rA:16nCCOCOCN+CCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄Cl₂NO₂₊
All Atoms:	30
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.8442
Area:	453.825
Solvation:	-34.1898
Coulombic:	18.6812

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.14
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.9
LogP (Chemaxon):	2.52

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