Molecule

ID:16755

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
ZZAVIQXQBBOHBB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1cc([nH]2)C(=O)O
Isomeric Smiles
c12c([nH]c(c2)C(=O)O)cccc1OC
Calculated Properties
JChem
Acid pKa
3.6293883
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.37507877
LogD (pH = 7.4)
-1.8406348
Log P
1.4919206
Molar Refractivity
50.7414
Polarizability
20.382885
Polar Surface Area
62.32
Rotatable Bonds
2
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
暂无数据
点击上传数据
References
Bioactivity
Navigation