ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6695062

Chemical ID:

6695062

Name [?]:

N-(2-fluorophenyl)-2-pyrrolidin-1-yl-acetamide

SMILES [?]:

c1ccc(c(c1)NC(=O)CN2CCCC2)F

InChi [?]:

InChI=1/C12H15FN2O/c13-10-5-1-2-6-11(10)14-12(16)9-15-7-3-4-8-15/h1-2,5-6H,3-4,7-9H2,(H,14,16)

InChi Info:

AuxInfo=1/1/N:2,1,13,14,3,6,12,15,10,4,5,8,16,7,11,9/E:(3,4)(7,8)/rA:16nCCCCCCNCOCNCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s11s14;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅FN₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.98697
Area:	389.7
Solvation:	-2.75554
Coulombic:	-30.1469

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	222.259
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.47
LogP (Chemaxon):	1.05

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