SCS-C002621
(E)-5-(2-carboxyvinyl)-furan-2-carboxylic acid
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Coriolopsis sp.
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Coriolopsis
Species
NA
Dongzhaigang
DOI:
10.3390/molecules22020261
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
182.1 Da
Threshold ≤ 500
ALogP
1.08
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H6O5
Molecular Weight:
182.1310 Da
SMILES:
O=C(O)/C=C/c1ccc(C(=O)O)o1
InChIKey:
QCKCBCPKLLLEPV-DUXPYHPUSA-N
InChI:
InChI=1S/C8H6O5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/b4-2+
Calculated Properties
ALogP:
1.076 lipophilicity
TPSA:
87.74 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002621
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.