ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4198856

Chemical ID:

4198856

Name [?]:

N-(2-fluoro-5-nitro-phenyl)pentanamide

SMILES [?]:

CCCCC(=O)Nc1cc(ccc1F)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H13FN2O3/c1-2-3-4-11(15)13-10-7-8(14(16)17)5-6-9(10)12/h5-7H,2-4H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,11,12,9,10,13,8,5,14,7,15,6,16,17/E:(16,17)/CRV:14.5/rA:17nCCCCCONCCCCCCFN+OO-/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s10;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃FN₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.02914
Area:	424.225
Solvation:	-7.5765
Coulombic:	-34.6973

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	240.231
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.6
LogP (Chemaxon):	2.24

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