Molecule

ID:80707

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-9-11(8-15)7-13-12(14-9)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
InChIKey
LXJHDOHHZSZIMJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(nc1C)c1ccccc1
Isomeric Smiles
n1c(c(cnc1c1ccccc1)CO)C
Calculated Properties
JChem
Acid pKa
14.449834
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8376796
LogD (pH = 7.4)
1.837955
Log P
1.8379586
Molar Refractivity
69.5408
Polarizability
23.044296
Polar Surface Area
46.01
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