ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7122213

Chemical ID:

7122213

Name [?]:

1-(2,6-dimethylphenoxy)-3-(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-propan-2-ol

SMILES [?]:

CC[NH+]1CC[NH+](CC1)CC(COc2c(cccc2C)C)O

InChi [?]:

InChI=1/C17H28N2O2/c1-4-18-8-10-19(11-9-18)12-16(20)13-21-17-14(2)6-5-7-15(17)3/h5-7,16,20H,4,8-13H2,1-3H3/p+2

InChi Info:

AuxInfo=1/1/N:1,19,20,2,16,17,15,4,8,5,7,9,11,18,14,10,13,3,6,21,12/E:(2,3)(6,7)(8,9)(10,11)(14,15)/rA:21cCCN+CCN+CCCCCOCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₃₀N₂O₂₊₂
All Atoms:	51
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-94.4874
Area:	513.128
Solvation:	-107.316
Coulombic:	89.0

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.432
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.64
LogP (Chemaxon):	2.48

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