ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6320708

Chemical ID:

6320708

Name [?]:

N-(4-fluoro-3-nitro-phenyl)butanamide

SMILES [?]:

CCCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])F

InChi [?]:

InChI=1/C10H11FN2O3/c1-2-3-10(14)12-7-4-5-8(11)9(6-7)13(15)16/h4-6H,2-3H2,1H3,(H,12,14)

InChi Info:

AuxInfo=1/1/N:1,2,3,8,9,12,7,10,11,4,16,6,13,5,14,15/E:(15,16)/CRV:13.5/rA:16nCCCCONCCCCCCN+OO-F/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁FN₂O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	0.745887
Area:	394.782
Solvation:	-9.12366
Coulombic:	-32.9897

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	226.204
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.03
LogP (Chemaxon):	2.49

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