ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5662079

Chemical ID:

5662079

Name [?]:

1-(2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)-2-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)ethanol

SMILES [?]:

c1cc2c(cc1C(C[NH+]3CCCCC3)O)OCCCO2

InChi [?]:

InChI=1/C16H23NO3/c18-14(12-17-7-2-1-3-8-17)13-5-6-15-16(11-13)20-10-4-9-19-15/h5-6,11,14,18H,1-4,7-10,12H2/p+1

InChi Info:

AuxInfo=1/1/N:12,11,13,18,1,2,10,14,19,17,5,8,6,7,3,4,9,15,20,16/E:(2,3)(7,8)/rA:20cCCCCCCCCN+CCCCCOOCCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s9s13;s7;s4;s16;s17;s18;s3s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄NO₃₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.9303
Area:	465.75
Solvation:	-34.5741
Coulombic:	-1.36081

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	278.367
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.01
LogP (Chemaxon):	1.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value