Molecule

ID:113636

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₃O₂
Molecular Mass
317.3413
Exact Mass
317.11642674
Charge
0
InChI
InChI=1S/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)
InChIKey
VAOBJTRTUSWVKW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cc(c2c1ncnc2O)c1ccccc1
Isomeric Smiles
c12c(c(cn1c1ccc(cc1)OC)c1ccccc1)c(ncn2)O
Calculated Properties
JChem
Acid pKa
12.554952
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7988153
LogD (pH = 7.4)
3.7989948
Log P
3.799
Molar Refractivity
102.6488
Polarizability
37.498222
Polar Surface Area
60.17
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