PubChem Substance
PubChem Compound
PubChem BioAssay
PubMed
|
Entrez
|
Structure
|
PubChem
|
Help
PubChem
» Compound Summary
NCIStruc1_000399 -
Compound Summary
(CID
241816
)
Table of Contents
BioActivity Results
Synonyms
Properties
Descriptors
Compound Information
Substance Information
Category
Exports
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)
Sort:
Weight
Alphabetic
NCIStruc1_000399
NCIStruc2_000584
NSC49689
CID241816
NCI60_004192
4-oxo-4-((9-oxo-9H-fluoren-4-yl)amino)-2-butenoic acid
6632-55-9
Properties Computed from Structure:
Molecular Weight
293.27354 [g/mol]
Molecular Formula
C
17
H
11
NO
4
XLogP3-AA
2
H-Bond Donor
2
H-Bond Acceptor
4
Rotatable Bond Count
3
Tautomer Count
6
Exact Mass
293.068808
MonoIsotopic Mass
293.068808
Topological Polar Surface Area
83.5
Heavy Atom Count
22
Formal Charge
0
Complexity
513
Isotope Atom Count
0
Defined Atom StereoCenter Count
0
Undefined Atom StereoCenter Count
0
Defined Bond StereoCenter Count
0
Undefined Bond StereoCenter Count
1
Covalently-Bonded Unit Count
1
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
ASN1
XML
SDF
2D
3D
2D
3D
Compound ID
241816
Molecular Weight
293.27354 [g/mol]
Molecular Formula
C
17
H
11
NO
4
XLogP3-AA
2
H-Bond Donor
2
H-Bond Acceptor
4
Links
Chemical Structure Search
BioActivity Summary:
This Compound
with Similar Compounds
Write to Helpdesk
|
Disclaimer
|
Privacy statement
|
Accessibility