ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7123372

Chemical ID:

7123372

Name [?]:

benzo[1,3]dioxol-5-ylmethyl-cyclopentyl-ammonium

SMILES [?]:

c1cc2c(cc1C[NH2+]C3CCCC3)OCO2

InChi [?]:

InChI=1/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1

InChi Info:

AuxInfo=1/1/N:11,12,10,13,1,2,5,7,15,6,9,3,4,8,16,14/E:(1,2)(3,4)/rA:16nCCCCCCCN+CCCCCOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s9s12;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈NO₂₊
All Atoms:	34
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.4217
Area:	405.875
Solvation:	-35.5686
Coulombic:	19.2556

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	220.288
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.55
LogP (Chemaxon):	2.45

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