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Chemical ID: 7122274

Chemical ID:

7122274

Name [?]:

1-(2,3,4,5-tetrahydropyrrol-1-yl)-3-(2,4,6-trimethylphenoxy)-propan-2-ol

SMILES [?]:

Cc1cc(c(c(c1)C)OCC(C[NH+]2CCCC2)O)C

InChi [?]:

InChI=1/C16H25NO2/c1-12-8-13(2)16(14(3)9-12)19-11-15(18)10-17-6-4-5-7-17/h8-9,15,18H,4-7,10-11H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,8,19,15,16,14,17,7,3,12,10,2,6,4,11,5,13,18,9/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:19cCCCCCCCCOCCCN+CCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s15;s13s16;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆NO₂₊
All Atoms:	45
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.1261
Area:	477.016
Solvation:	-33.0515
Coulombic:	5.38768

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.383
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.51
LogP (Chemaxon):	3.13

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