ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6720721

Chemical ID:

6720721

Name [?]:

4-(3,5-dimethyl-1-piperidyl)-4-oxo-butanoate

SMILES [?]:

CC1CC(CN(C1)C(=O)CCC(=O)[O-])C

InChi [?]:

InChI=1/C11H19NO3/c1-8-5-9(2)7-12(6-8)10(13)3-4-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/p-1

InChi Info:

AuxInfo=1/1/N:1,15,10,11,3,7,5,2,4,8,12,6,9,13,14/E:(1,2)(6,7)(8,9)(14,15)/rA:15cCCCCCNCCOCCCOO-C/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;s11;d12;s12;s4;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₈NO_3-
All Atoms:	33
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	-33.8668
Area:	401.695
Solvation:	-43.9092
Coulombic:	-14.5233

Bond Count [?]

All:	15
Single:	13
Double:	2
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	212.266
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	0.2
LogP (Chemaxon):	0.78

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