ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7027390

Chemical ID:

7027390

Name [?]:

1-(2,6-dimethyl-1-piperidyl)-3-isopropoxy-propan-2-ol

SMILES [?]:

CC1CCCC(N1CC(COC(C)C)O)C

InChi [?]:

InChI=1/C13H27NO2/c1-10(2)16-9-13(15)8-14-11(3)6-5-7-12(14)4/h10-13,15H,5-9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:13,14,1,16,4,3,5,8,10,12,2,6,9,7,15,11/E:(1,2)(3,4)(6,7)(11,12)/rA:16cCCCCCCNCCCOCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;s12;s9;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₇NO₂
All Atoms:	43
Heavy Atoms:	16
Chiral Atoms:	3

ZAP Information [?]

Total:	6.47182
Area:	431.668
Solvation:	-4.31987
Coulombic:	-28.93

Bond Count [?]

All:	16
Single:	16
Double:	0
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	229.359
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.87
LogP (Chemaxon):	1.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value