ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6478679

Chemical ID:

6478679

Name [?]:

2-benzo[1,3]dioxol-5-yl-5,5-dimethyl-thiazolidine-4-carboxylic acid

SMILES [?]:

CC1(C(NC(S1)c2ccc3c(c2)OCO3)C(=O)O)C

InChi [?]:

InChI=1/C13H15NO4S/c1-13(2)10(12(15)16)14-11(19-13)7-3-4-8-9(5-7)18-6-17-8/h3-5,10-11,14H,6H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,19,8,9,12,14,7,10,11,3,5,16,2,4,17,18,15,13,6/E:(1,2)(15,16)/rA:19cCCCNCSCCCCCCOCOCOOC/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s9;d10;d7s11;s11;s13;s10s14;s3;d16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₄S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	7.10632
Area:	441.575
Solvation:	-3.93305
Coulombic:	-53.2759

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	281.329
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.97
LogP (Chemaxon):	-0.49

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