General Characteristics
2D structure
NatID 1562
Common Name NatID_1562
Molecular Formula C7H7NO2
Chemical Class
Molecular Weight 137.048 g/mol
Other names 535-83-1

 

Representations
Smiles C[n+]1cccc(C(=O)[O-])c1
Inchi InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
Inchi Key WWNNZCOKKKDOPX-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP -1.13
TPSA 44.01
HBD 0
HBA 2
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 10
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10244 Bauhinia forficata subsp. pruinosa No Low Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028

 

Bioassay ID NPASS ID Target Activity type Activity