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Chemical ID: 6708793

Chemical ID:

6708793

Name [?]:

3-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-N-phenyl-propanamide

SMILES [?]:

c1ccc(cc1)NC(=O)CC[NH+]2CC[NH+](CC2)CCO

InChi [?]:

InChI=1/C15H23N3O2/c19-13-12-18-10-8-17(9-11-18)7-6-15(20)16-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,20)/p+2

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,11,13,17,14,16,18,19,4,8,7,12,15,20,9/E:(2,3)(4,5)(8,9)(10,11)/rA:20nCCCCCCNCOCCN+CCN+CCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s12s16;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅N₃O₂₊₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-95.1547
Area:	495.58
Solvation:	-107.544
Coulombic:	78.776

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	279.378
H-Bond Donors:	4
H-Bond Acceptors:	5
XLogP:	-0.11
LogP (Chemaxon):	0.78

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