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Chemical ID: 4768544

Chemical ID:

4768544

Name [?]:

methyl 2-oxo-5-(2-thienylcarbonyl)-7-thia-1-azabicyclo[4.3.0]nona-3,5-diene-4-carboxylate

SMILES [?]:

COC(=O)c1cc(=O)n2c(c1C(=O)c3cccs3)SCC2

InChi [?]:

InChI=1/C14H11NO4S2/c1-19-14(18)8-7-10(16)15-4-6-21-13(15)11(8)12(17)9-3-2-5-20-9/h2-3,5,7H,4,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,21,17,20,6,5,14,7,11,12,10,3,9,8,13,4,2,18,19/rA:21nCOCOCCCONCCCOCCCCSSCC/rB:s1;s2;d3;s3;d5;s6;d7;s7;s9;s5d10;s11;d12;s12;d14;s15;d16;s14s17;s10;s19;s9s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁NO₄S₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.23643
Area:	470.499
Solvation:	-3.52604
Coulombic:	-43.2201

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.373
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	0.86
LogP (Chemaxon):	1.14

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