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Chemical ID: 5014650

Chemical ID:

5014650

Name [?]:

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

SMILES [?]:

CCC(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O

InChi [?]:

InChI=1/C13H15NO5S/c1-3-10(13(16)19-4-2)14-12(15)9-7-5-6-8-11(9)20(14,17)18/h5-8,10H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,2,7,14,15,13,16,12,3,17,10,4,9,11,5,19,20,6,18/E:(17,18)/CRV:20.6/rA:20cCCCCOOCCNCOCCCCCCSOO/rB:s1;s2;s3;d4;s4;s6;s7;s3;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₅S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.49901
Area:	459.552
Solvation:	-2.98979
Coulombic:	-36.8098

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	297.328
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.6
LogP (Chemaxon):	1.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value