SCS-C002464
1H-pyrrole-2-carboxylic acid
Pathway: Alkaloids
Superclass: Proline alkaloids
Class: Pyrrole alkaloids
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
NG-15-3
(coral-derived symbiotic fungi)
Dongluo Island
Acta Scientiarum Naturalium Universitatis Sunyatseni, 2016, 55(1), 96-101.
Drug-likeness (Lipinski Ro5)
Molecular Weight
111.1 Da
Threshold ≤ 500
ALogP
0.71
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C5H5NO2
Molecular Weight:
111.1000 Da
SMILES:
O=C(O)c1ccc[nH]1
InChIKey:
WRHZVMBBRYBTKZ-UHFFFAOYSA-N
InChI:
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Calculated Properties
ALogP:
0.713 lipophilicity
TPSA:
53.09 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002464
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
NPClassifier Class:
Pyrrole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.