Molecule

ID:114459

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₅
Molecular Mass
262.2182
Exact Mass
262.05897143
Charge
0
InChI
InChI=1S/C12H10N2O5/c1-19-8-4-2-3-7(5-8)14-10(15)9(11(16)17)6-13-12(14)18/h2-6H,1H3,(H,13,18)(H,16,17)
InChIKey
PQGUTPWVWHHQPV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1c(=O)[nH]cc(c1=O)C(=O)O
Isomeric Smiles
n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
2.8021412
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1838257
LogD (pH = 7.4)
-3.0387414
Log P
0.45591533
Molar Refractivity
63.1811
Polarizability
24.140417
Polar Surface Area
95.94
Rotatable Bonds
3
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