ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5847206

Chemical ID:

5847206

Name [?]:

3,5-dimethyl-1-(4-nitrophenyl)-piperidine

SMILES [?]:

CC1CC(CN(C1)c2ccc(cc2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C13H18N2O2/c1-10-7-11(2)9-14(8-10)12-3-5-13(6-4-12)15(16)17/h3-6,10-11H,7-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,9,13,10,12,3,7,5,2,4,8,11,6,14,15,16/E:(1,2)(3,4)(5,6)(8,9)(10,11)(16,17)/CRV:15.5/rA:17cCCCCCNCCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s10;d11;d8s12;s11;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	3.92489
Area:	419.15
Solvation:	-6.55387
Coulombic:	-19.2752

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	234.294
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.46
LogP (Chemaxon):	3.79

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