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NCIStruc1_000399 - Compound Summary (CID 241816)


BioActivity Results:
Tested in BioAssays: All: 1   Inactive: 1
BioActivity Summary:
This Compound   with Similar Compounds

AID: 376 Source: PDSP
HERG Channel Activity


Depositor-Supplied Synonyms: (Total: 7)
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Properties Computed from Structure:
Molecular Weight293.27354 [g/mol]
Molecular FormulaC17H11NO4
XLogP3-AA2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count6
Exact Mass293.068808
MonoIsotopic Mass293.068808
Topological Polar Surface Area83.5
Heavy Atom Count22
Formal Charge0
Complexity513
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 4-oxo-4-[(9-oxofluoren-4-yl)amino]but-2-enoic acid
Canonical SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3NC(=O)C=CC(=O)O
InChI: InChI=1S/C17H11NO4/c19-14(8-9-15(20)21)18-13-7-3-6-12-16(13)10-4-1-2-5-
11(10)17(12)22/h1-9H,(H,18,19)(H,20,21)

InChIKey: MTJNOPNRCBONSQ-UHFFFAOYSA-N


Compound Information:
CID 241816   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 18 Links
Similar Conformers: 49 Links    View Conformers


Substance Information:
Substances: 7 Links

Category: [for same structure substances]
Biological Properties: 5 Links
   ChemBank ( 3 )
SID 11408583 - External ID: NCI60_004192
SID 11457823 - External ID: NCIStruc1_000399
SID 11459991 - External ID: NCIStruc2_000584
   NextBio ( 1 )
SID 50477214 - External ID: 241816
   PDSP ( 1 )
SID 10320545 - External ID: nsc49689

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 30040732 - External ID: 211365

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 6584663 - External ID: 6419860

     

2D

3D

Compound ID241816
Molecular Weight293.27354 [g/mol]
Molecular FormulaC17H11NO4
XLogP3-AA2
H-Bond Donor2
H-Bond Acceptor4


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