2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
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![2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/7bad268998234b00bd30e585eea919ac.png "2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid")
2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
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CAS No:
103904-10-5
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Formula:
C15H8N2O4S
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Chemical Name:
2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
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Synonyms:
5-isothiocyanatoalrestatin;5-Isothiocyanatoalrestatin;CHEMBL276870;103904-10-5;ACMC-20m6p3;DTXSID40146138;BDBM50022275;1H-Benz[de]isoquinoline-2(3H)-aceticacid, 5-isothiocyanato-1,3-dioxo-;(5-Isothiocyanato-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid;1,3-Dioxo-5-isothiocyanato-1,3-dihydro-2H-benzo[de]isoquinoline-2-acetic acid
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CAS No:
2-(5-isothiocyanato-1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid Basic Attributes
312.3 g/mol
312.02047791 g/mol
DTXSID40146138
Computed Properties
Molecular Weight:312.3
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:3
Exact Mass:312.02047791
Monoisotopic Mass:312.02047791
Topological Polar Surface Area:119
Heavy Atom Count:22
Complexity:572
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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