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Chemical ID: 6149315

Chemical ID:

6149315

Name [?]:

1-[4-(3-cyclohexoxy-2-hydroxy-propyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanone

SMILES [?]:

CC(=O)N1CC[NH+](CC1)CC(COC2CCCCC2)O

InChi [?]:

InChI=1/C15H28N2O3/c1-13(18)17-9-7-16(8-10-17)11-14(19)12-20-15-5-3-2-4-6-15/h14-15,19H,2-12H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,6,8,5,9,10,12,2,11,14,7,4,3,20,13/E:(3,4)(5,6)(7,8)(9,10)/rA:20cCCONCCN+CCCCCOCCCCCCO/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₉N₂O₃₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.5842
Area:	501.911
Solvation:	-35.132
Coulombic:	-7.5387

Bond Count [?]

All:	21
Single:	20
Double:	1
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	285.402
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.46
LogP (Chemaxon):	0.31

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