Molecule

ID:104311

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKey
MKMCJLMBVKHUMS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)oc(=O)[nH]2
Isomeric Smiles
COc1cc2c([nH]c(=O)o2)cc1
Calculated Properties
JChem
Acid pKa
9.664939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1739271
LogD (pH = 7.4)
1.1717197
Log P
1.1739553
Molar Refractivity
42.7274
Polarizability
15.873591
Polar Surface Area
47.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation