ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6378364

Chemical ID:

6378364

Name [?]:

(2-methyl-1-piperidyl)-(4-nitrophenyl)-methanone

SMILES [?]:

CC1CCCCN1C(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H16N2O3/c1-10-4-2-3-9-14(10)13(16)11-5-7-12(8-6-11)15(17)18/h5-8,10H,2-4,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,11,15,12,14,6,2,10,13,8,7,16,9,17,18/E:(5,6)(7,8)(17,18)/CRV:15.5/rA:18cCCCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	3.355
Area:	421.172
Solvation:	-7.1743
Coulombic:	-29.0626

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	248.278
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.66
LogP (Chemaxon):	2.28

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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