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Chemical ID: 7148103

Chemical ID:

7148103

Name [?]:

1-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-3-isopropoxy-propan-2-ol

SMILES [?]:

CC(C)OCC(C[NH+]1CC[NH+](CC1)CCO)O

InChi [?]:

InChI=1/C12H26N2O3/c1-11(2)17-10-12(16)9-14-5-3-13(4-6-14)7-8-15/h11-12,15-16H,3-10H2,1-2H3/p+2

InChi Info:

AuxInfo=1/1/N:1,3,10,12,9,13,14,15,7,5,2,6,11,8,16,17,4/E:(1,2)(3,4)(5,6)/rA:17cCCCOCCCN+CCN+CCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₈N₂O₃₊₂
All Atoms:	45
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	-95.127
Area:	464.329
Solvation:	-106.735
Coulombic:	72.7271

Bond Count [?]

All:	17
Single:	17
Double:	0
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	248.362
H-Bond Donors:	4
H-Bond Acceptors:	5
XLogP:	-0.98
LogP (Chemaxon):	-0.27

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