Molecule

ID:33900

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O
Molecular Mass
239.27252
Exact Mass
239.10586205
Charge
0
InChI
InChI=1S/C14H13N3O/c1-18-13-6-4-11(5-7-13)10-17-14-12(9-15)3-2-8-16-14/h2-8H,10H2,1H3,(H,16,17)
InChIKey
REHJUGIWJJBCMY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1ncccc1C#N
Isomeric Smiles
c1(c(C#N)cccn1)NCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.069855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.244423
LogD (pH = 7.4)
2.2456908
Log P
2.245707
Molar Refractivity
71.2058
Polarizability
26.351933
Polar Surface Area
57.94
Rotatable Bonds
4
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