ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6298025

Chemical ID:

6298025

Name [?]:

1-[5-(2,3-dichlorophenoxy)pentyl]pyrrolidine

SMILES [?]:

c1cc(c(c(c1)Cl)Cl)OCCCCCN2CCCC2

InChi [?]:

InChI=1/C15H21Cl2NO/c16-13-7-6-8-14(15(13)17)19-12-5-1-2-9-18-10-3-4-11-18/h6-8H,1-5,9-12H2

InChi Info:

AuxInfo=1/0/N:12,13,17,18,11,1,6,2,14,16,19,10,5,3,4,7,8,15,9/E:(3,4)(10,11)/rA:19nCCCCCCClClOCCCCCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁Cl₂NO
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4848
Area:	521.229
Solvation:	-2.54588
Coulombic:	-14.6092

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	302.239
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.61
LogP (Chemaxon):	4.03

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