ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4233687

Chemical ID:

4233687

Name [?]:

1-(2-nitrophenyl)piperidin-4-one

SMILES [?]:

c1ccc(c(c1)N2CCC(=O)CC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H12N2O3/c14-9-5-7-12(8-6-9)10-3-1-2-4-11(10)13(15)16/h1-4H,5-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,9,12,8,13,10,5,4,7,14,11,15,16/E:(5,6)(7,8)(15,16)/CRV:13.5/rA:16nCCCCCCNCCCOCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s10;s7s12;s4;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	1.02992
Area:	377.992
Solvation:	-8.41989
Coulombic:	-24.5134

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	220.225
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.42
LogP (Chemaxon):	2.43

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value