Molecule

ID:59614

General Information
Structure
Molecular Formula
C₁₂H₉NO₄
Molecular Mass
231.20416
Exact Mass
231.05315777
Charge
0
InChI
InChI=1S/C12H9NO4/c14-10-8-4-1-6(12(16)17)5-9(8)11(15)13(10)7-2-3-7/h1,4-5,7H,2-3H2,(H,16,17)
InChIKey
POBKDVVNFBAOBJ-UHFFFAOYSA-N
Canonic Smiles
O=C1c2cc(ccc2C(=O)N1C1CC1)C(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C1CC1
Calculated Properties
JChem
Acid pKa
3.5469952
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9062043
LogD (pH = 7.4)
-2.3205643
Log P
1.0402466
Molar Refractivity
58.6789
Polarizability
21.370007
Polar Surface Area
74.68
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