Molecule
ID:11226
General Information
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-11(6-3-7-12(16)17)14-8-13-9-4-1-2-5-10(9)14/h1-2,4-5,8H,3,6-7H2,(H,16,17)
InChIKey
VOYKMDQXONQYLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)n1cnc2c1cccc2
Isomeric Smiles
n1(cnc2c1cccc2)C(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.091079
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.57716894
LogD (pH = 7.4)
-2.2580798
Log P
0.8487445
Molar Refractivity
59.7331
Polarizability
24.423756
Polar Surface Area
72.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...