ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6697973

Chemical ID:

6697973

Name [?]:

(3,4-difluorophenyl)-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-methanone

SMILES [?]:

C[NH+]1CCN(CC1)C(=O)c2ccc(c(c2)F)F

InChi [?]:

InChI=1/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,12,3,7,4,6,15,10,13,14,8,17,16,2,5,9/E:(4,5)(6,7)/rA:17nCN+CCNCCCOCCCCCCFF/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅F₂N₂O+
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-27.0311
Area:	391.304
Solvation:	-36.8137
Coulombic:	9.0187

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	241.257
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.53
LogP (Chemaxon):	1.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value