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Chemical ID: 6765267

Chemical ID:

6765267

Name [?]:

(3-fluorophenyl)-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-methanone

SMILES [?]:

c1cc(cc(c1)F)C(=O)N2CC[NH+](CC2)CCO

InChi [?]:

InChI=1/C13H17FN2O2/c14-12-3-1-2-11(10-12)13(18)16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,12,14,11,15,16,17,4,3,5,8,7,13,10,18,9/E:(4,5)(6,7)/rA:18nCCCCCCFCONCCN+CCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈FN₂O₂₊
All Atoms:	36
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-23.2626
Area:	424.552
Solvation:	-33.8764
Coulombic:	-6.32911

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.293
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.66
LogP (Chemaxon):	0.69

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