ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7513318

Chemical ID:

7513318

Name [?]:

1-[3-(2,4,6-trichlorophenoxy)propyl]pyrrolidine

SMILES [?]:

c1c(cc(c(c1Cl)OCCCN2CCCC2)Cl)Cl

InChi [?]:

InChI=1/C13H16Cl3NO/c14-10-8-11(15)13(12(16)9-10)18-7-3-6-17-4-1-2-5-17/h8-9H,1-7H2

InChi Info:

AuxInfo=1/0/N:14,15,10,13,16,11,9,1,3,2,6,4,5,18,7,17,12,8/E:(1,2)(4,5)(8,9)(11,12)(15,16)/rA:18nCCCCCCClOCCCNCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s12;s13;s14;s12s15;s4;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆Cl₃NO
All Atoms:	34
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	10.1696
Area:	499.059
Solvation:	-2.30687
Coulombic:	-14.0873

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.52
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