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Chemical ID: 5175643

Chemical ID:

5175643

Name [?]:

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

SMILES [?]:

COCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O

InChi [?]:

InChI=1/C12H14N2O5S/c1-19-7-6-13-11(15)8-14-12(16)9-4-2-3-5-10(9)20(14,17)18/h2-5H,6-8H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,14,15,13,16,4,3,8,12,17,6,10,5,9,7,11,19,20,2,18/E:(17,18)/CRV:20.6/rA:20nCOCCNCOCNCOCCCCCCSOO/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₅S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.71308
Area:	476.997
Solvation:	-5.21184
Coulombic:	-44.4371

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	298.316
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	-0.42
LogP (Chemaxon):	-0.63

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