Molecule

ID:65519

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-9(12)6-3-4-10-7-2-1-5-13-8(6)7/h3-4H,1-2,5H2,(H,11,12)
InChIKey
WWRKLFILMFKNIN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc2c1OCCC2
Isomeric Smiles
c1cc(c2c(n1)CCCO2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.405565
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6029785
LogD (pH = 7.4)
-2.3383596
Log P
0.35551092
Molar Refractivity
45.1073
Polarizability
17.218344
Polar Surface Area
59.42
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