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Chemical ID: 5705576

Chemical ID:

5705576

Name [?]:

1-(4-fluorophenyl)-4-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-butan-1-one

SMILES [?]:

C[NH+]1CC[NH+](CC1)CCCC(=O)c2ccc(cc2)F

InChi [?]:

InChI=1/C15H21FN2O/c1-17-9-11-18(12-10-17)8-2-3-15(19)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,9,10,14,18,15,17,8,3,7,4,6,13,16,11,19,2,5,12/E:(4,5)(6,7)(9,10)(11,12)/rA:19nCN+CCN+CCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃FN₂O+2
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-97.4
Area:	468.935
Solvation:	-109.123
Coulombic:	102.976

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	266.354
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.71
LogP (Chemaxon):	1.6

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