ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7123688

Chemical ID:

7123688

Name [?]:

1-(2,5-dimethylphenoxy)-3-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)OCC(C[NH+]2CCC(CC2)C)O)C

InChi [?]:

InChI=1/C17H27NO2/c1-13-6-8-18(9-7-13)11-16(19)12-20-17-10-14(2)4-5-15(17)3/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:18,1,20,3,4,14,16,13,17,7,11,9,15,2,5,10,6,12,19,8/E:(6,7)(8,9)/rA:20cCCCCCCCOCCCN+CCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s15;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₈NO₂₊
All Atoms:	48
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0468
Area:	501.322
Solvation:	-32.5798
Coulombic:	4.5712

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	278.41
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.15
LogP (Chemaxon):	3.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value