Molecule

ID:30070

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c12-6-5-11-8-4-2-1-3-7(8)10-9(11)13/h1-4,12H,5-6H2,(H,10,13)
InChIKey
ZONXBNQBUCKCLU-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(=O)[nH]c2c1cccc2
Isomeric Smiles
c1(=O)n(c2c([nH]1)cccc2)CCO
Calculated Properties
JChem
Acid pKa
12.90484
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5003067
LogD (pH = 7.4)
0.5003055
Log P
0.5003067
Molar Refractivity
49.403
Polarizability
18.082567
Polar Surface Area
52.57
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