Molecule

ID:65449

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-5-7(11)3-2-6-4-10-9(12)8(5)6/h2-3,11H,4H2,1H3,(H,10,12)
InChIKey
DMYHFZSFHVSUQC-UHFFFAOYSA-N
Canonic Smiles
O=C1NCc2c1c(C)c(cc2)O
Isomeric Smiles
C1(=O)c2c(c(ccc2CN1)O)C
Calculated Properties
JChem
Acid pKa
9.24086
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0085671
LogD (pH = 7.4)
1.0024631
Log P
1.0086455
Molar Refractivity
45.6098
Polarizability
16.653341
Polar Surface Area
49.33
Rotatable Bonds
0
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