Molecule

ID:64578

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-13-9-3-6-2-7(5-12)11-8(6)4-10-9/h2-4,11-12H,5H2,1H3
InChIKey
TUWFVEZGIMLNNG-UHFFFAOYSA-N
Canonic Smiles
COc1ncc2c(c1)cc([nH]2)CO
Isomeric Smiles
[nH]1c(cc2c1cnc(c2)OC)CO
Calculated Properties
JChem
Acid pKa
13.798012
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.44231293
LogD (pH = 7.4)
0.44375443
Log P
0.443773
Molar Refractivity
48.4577
Polarizability
19.619932
Polar Surface Area
58.14
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