ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7120819

Chemical ID:

7120819

Name [?]:

benzo[1,3]dioxol-5-ylmethyl-(1-ethylpropyl)ammonium

SMILES [?]:

CCC(CC)[NH2+]Cc1ccc2c(c1)OCO2

InChi [?]:

InChI=1/C13H19NO2/c1-3-11(4-2)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,3-4,8-9H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,9,10,13,7,15,8,3,11,12,6,16,14/E:(1,2)(3,4)/rA:16nCCCCCN+CCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀NO₂₊
All Atoms:	36
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.5482
Area:	421.773
Solvation:	-35.0925
Coulombic:	18.8201

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	222.303
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.89
LogP (Chemaxon):	2.95

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