ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6734521

Chemical ID:

6734521

Name [?]:

3-(2-benzo[1,3]dioxol-5-yl-4-oxo-thiazolidin-3-yl)propyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCN1C(SCC1=O)c2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C15H20N2O3S/c1-16(2)6-3-7-17-14(18)9-21-15(17)11-4-5-12-13(8-11)20-10-19-12/h4-5,8,15H,3,6-7,9-10H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,5,14,15,4,6,18,10,20,13,16,17,11,8,2,7,12,21,19,9/E:(1,2)/rA:21cCN+CCCCNCSCCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s7s10;d11;s8;s13;d14;s15;d16;d13s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁N₂O₃S+
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.7426
Area:	506.067
Solvation:	-35.3943
Coulombic:	-2.98584

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	309.405
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.51
LogP (Chemaxon):	1.3

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