Molecule

ID:16614

General Information
Structure
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-6-3-2-4-7-8(11(14)15)5-9(13)12-10(6)7/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey
BXJOSYYURXIQTJ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
c12c(nc(cc1C(=O)O)O)c(ccc2)C
Calculated Properties
JChem
Acid pKa
3.5546072
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6535526
LogD (pH = 7.4)
-0.76561207
Log P
2.592797
Molar Refractivity
54.5711
Polarizability
21.640968
Polar Surface Area
70.42
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
暂无数据
点击上传数据
References
Bioactivity
Navigation