Molecule

ID:87616

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-13-6-10-9(12)7-4-2-3-5-8(7)11/h2-6,11H,1H3
InChIKey
PZHHJDXZNQZUSW-UHFFFAOYSA-N
Canonic Smiles
CO/C=N/C(=O)c1ccccc1O
Isomeric Smiles
O=C(c1ccccc1O)/N=C/OC
Calculated Properties
JChem
Acid pKa
7.7081013
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5878981
LogD (pH = 7.4)
1.4184628
Log P
1.5905585
Molar Refractivity
47.2656
Polarizability
17.949198
Polar Surface Area
58.89
Rotatable Bonds
2
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