ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5767843

Chemical ID:

5767843

Name [?]:

2-(1,3-dimethylpyrazol-4-yl)thiazolidine-4-carboxylic acid

SMILES [?]:

Cc1c(cn(n1)C)C2NC(CS2)C(=O)O

InChi [?]:

InChI=1/C9H13N3O2S/c1-5-6(3-12(2)11-5)8-10-7(4-15-8)9(13)14/h3,7-8,10H,4H2,1-2H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,7,4,11,2,3,10,8,13,9,6,5,14,15,12/E:(13,14)/rA:15cCCCCNNCCNCCSCOO/rB:s1;s2;d3;s4;d2s5;s5;s3;s8;s9;s10;s8s11;s10;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₃N₃O₂S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	6.40178
Area:	396.242
Solvation:	-3.50426
Coulombic:	-38.4898

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	227.285
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	0.16
LogP (Chemaxon):	-1.34

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