ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6507022

Chemical ID:

6507022

Name [?]:

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid

SMILES [?]:

c1ccc(cc1)c2nc(on2)SCC(=O)O

InChi [?]:

InChI=1/C10H8N2O3S/c13-8(14)6-16-10-11-9(12-15-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,13,4,14,7,9,8,11,15,16,10,12/E:(2,3)(4,5)(13,14)/rA:16nCCCCCCCNCONSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₈N₂O₃S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.20295
Area:	418.212
Solvation:	-2.25235
Coulombic:	-40.4533

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	236.248
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.02
LogP (Chemaxon):	2.57

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