ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5104083

Chemical ID:

5104083

Name [?]:

1-(2,4-dimethylphenyl)-2-piperazin-1-yl-ethanol

SMILES [?]:

Cc1ccc(c(c1)C)C(CN2CCNCC2)O

InChi [?]:

InChI=1/C14H22N2O/c1-11-3-4-13(12(2)9-11)14(17)10-16-7-5-15-6-8-16/h3-4,9,14-15,17H,5-8,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,3,4,13,15,12,16,7,10,2,6,5,9,14,11,17/E:(5,6)(7,8)/rA:17cCCCCCCCCCCNCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s11s15;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂N₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.80209
Area:	424.375
Solvation:	-2.80729
Coulombic:	-31.0626

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	234.337
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.44
LogP (Chemaxon):	1.94

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