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Chemical ID: 6697579

Chemical ID:

6697579

Name [?]:

(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)-(2-fluorophenyl)-methanone

SMILES [?]:

c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccccc3F

InChi [?]:

InChI=1/C18H19FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,18,19,3,5,17,20,9,13,10,12,7,4,16,21,14,22,8,11,15/E:(2,3)(6,7)(10,11)(12,13)/rA:22nCCCCCCCN+CCNCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀FN₂O+
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.9951
Area:	487.661
Solvation:	-33.1866
Coulombic:	8.18483

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	299.363
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	2.91

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