ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4693100

Chemical ID:

4693100

Name [?]:

methyl 1-(p-tolylmethyl)piperidine-4-carboxylate

SMILES [?]:

Cc1ccc(cc1)CN2CCC(CC2)C(=O)OC

InChi [?]:

InChI=1/C15H21NO2/c1-12-3-5-13(6-4-12)11-16-9-7-14(8-10-16)15(17)18-2/h3-6,14H,7-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,3,7,4,6,11,13,10,14,8,2,5,12,15,9,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:18nCCCCCCCCNCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.80824
Area:	451.636
Solvation:	-2.48266
Coulombic:	-24.1911

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.333
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.45
LogP (Chemaxon):	2.48

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