Molecule

ID:89532

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
InChIKey
DWTHYSZSRJOMSC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2OCOc2cc1N
Isomeric Smiles
O=C(c1cc2c(cc1N)OCO2)C
Calculated Properties
JChem
Acid pKa
16.213448
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9748083
LogD (pH = 7.4)
0.9751959
Log P
0.97520083
Molar Refractivity
46.9281
Polarizability
17.704037
Polar Surface Area
61.55
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