ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4828377

Chemical ID:

4828377

Name [?]:

3-(2,4-dimethylphenyl)quinuclidin-3-ol

SMILES [?]:

Cc1ccc(c(c1)C)C2(CN3CCC2CC3)O

InChi [?]:

InChI=1/C15H21NO/c1-11-3-4-14(12(2)9-11)15(17)10-16-7-5-13(15)6-8-16/h3-4,9,13,17H,5-8,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,3,4,13,15,12,16,7,10,2,6,14,5,9,11,17/E:(5,6)(7,8)/rA:17cCCCCCCCCCCNCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s9s13;s14;s11s15;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁NO
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.83275
Area:	385.953
Solvation:	-1.81608
Coulombic:	-23.7695

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	231.333
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.26
LogP (Chemaxon):	2.47

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