ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5232864

Chemical ID:

5232864

Name [?]:

[3-(3-methoxyphenyl)-3-oxo-propyl]-trimethyl-ammonium

SMILES [?]:

C[N+](C)(C)CCC(=O)c1cccc(c1)OC

InChi [?]:

InChI=1/C13H20NO2/c1-14(2,3)9-8-13(15)11-6-5-7-12(10-11)16-4/h5-7,10H,8-9H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,4,16,11,10,12,6,5,14,9,13,7,2,8,15/E:(1,2,3)/CRV:14+1/rA:16nCN+CCCCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀NO₂₊
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.2529
Area:	421.235
Solvation:	-32.7838
Coulombic:	11.6914

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	222.303
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.19
LogP (Chemaxon):	-3.43

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

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Chemical Mix	Source	External ID	Descriptor	Value