Molecule

ID:12229

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O
Molecular Mass
248.27928
Exact Mass
248.09496301
Charge
0
InChI
InChI=1S/C16H12N2O/c19-16(12-6-2-1-3-7-12)10-13-11-17-14-8-4-5-9-15(14)18-13/h1-9,11H,10H2
InChIKey
SVDCSMOJGNIGMS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Cc1cnc2c(n1)cccc2
Isomeric Smiles
C(=O)(Cc1nc2c(nc1)cccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.025951
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0768783
LogD (pH = 7.4)
3.0768125
Log P
3.076916
Molar Refractivity
72.2031
Polarizability
29.437551
Polar Surface Area
42.85
Rotatable Bonds
3
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