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Chemical ID: 4358985

Chemical ID:

4358985

Name [?]:

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

SMILES [?]:

CCN(CC)C(=O)CN1C(=O)c2ccccc2S1(=O)=O

InChi [?]:

InChI=1/C13H16N2O4S/c1-3-14(4-2)12(16)9-15-13(17)10-7-5-6-8-11(10)20(15,18)19/h5-8H,3-4,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,14,15,13,16,8,12,17,6,10,3,9,7,11,19,20,18/E:(1,2)(3,4)(18,19)/CRV:20.6/rA:20nCCNCCCOCNCOCCCCCCSOO/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₄S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.12633
Area:	466.525
Solvation:	-3.5368
Coulombic:	-32.836

Bond Count [?]

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

Chemical Properties

Molecular Weight:	296.343
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	0.75
LogP (Chemaxon):	0.46

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