ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5242331

Chemical ID:

5242331

Name [?]:

3,3-dioxo-2,6-dioxa-3$l^{6}-thia-4-azabicyclo[5.4.0]undeca-8,10,12-trien-5-one

SMILES [?]:

c1ccc2c(c1)OC(=O)NS(=O)(=O)O2

InChi [?]:

InChI=1/C7H5NO5S/c9-7-8-14(10,11)13-6-4-2-1-3-5(6)12-7/h1-4H,(H,8,9)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,4,8,10,9,12,13,7,14,11/E:(10,11)/CRV:14.6/rA:14nCCCCCCOCONSOOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;d11;s4s11;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₇H₅NO₅S
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	0

ZAP Information [?]

Total:	6.18754
Area:	330.741
Solvation:	-2.08099
Coulombic:	-37.125

Bond Count [?]

All:	15
Single:	9
Double:	6
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	215.184
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.46
LogP (Chemaxon):	1.1

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