Molecule

ID:50901

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-14-9-5-3-2-4-8(9)12(17)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
VOHJZGOPODQGPB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(=O)c2c(n1C)cccc2
Isomeric Smiles
n1c(n(c2c(c1=O)cccc2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9526305
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0675061
LogD (pH = 7.4)
-2.6980982
Log P
0.48751345
Molar Refractivity
62.0846
Polarizability
23.108475
Polar Surface Area
69.97
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