ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6367326

Chemical ID:

6367326

Name [?]:

2-chloro-1-[4-(2-fluorophenyl)piperazin-1-yl]-ethanone

SMILES [?]:

c1ccc(c(c1)N2CCN(CC2)C(=O)CCl)F

InChi [?]:

InChI=1/C12H14ClFN2O/c13-9-12(17)16-7-5-15(6-8-16)11-4-2-1-3-10(11)14/h1-4H,5-9H2

InChi Info:

AuxInfo=1/0/N:2,1,3,6,8,12,9,11,15,4,5,13,16,17,7,10,14/E:(5,6)(7,8)/rA:17nCCCCCCNCCNCCCOCClF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄ClFN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.34213
Area:	421.584
Solvation:	-4.19748
Coulombic:	-26.3573

Bond Count [?]

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

Chemical Properties

Molecular Weight:	256.704
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.06
LogP (Chemaxon):	2.15

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