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Chemical ID: 6566183

Chemical ID:

6566183

Name [?]:

methyl 3-oxo-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-butanoate

SMILES [?]:

CC(=O)C(C(=O)OC)N1C(=O)c2ccccc2S1(=O)=O

InChi [?]:

InChI=1/C12H11NO6S/c1-7(14)10(12(16)19-2)13-11(15)8-5-3-4-6-9(8)20(13,17)18/h3-6,10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,14,15,13,16,2,12,17,4,10,5,9,3,11,6,19,20,7,18/E:(17,18)/CRV:20.6/rA:20cCCOCCOOCNCOCCCCCCSOO/rB:s1;d2;s2;s4;d5;s5;s7;s4;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₆S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	6.59955
Area:	443.382
Solvation:	-4.48499
Coulombic:	-41.6789

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	297.285
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	0.39
LogP (Chemaxon):	0.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value