Molecule

ID:40412

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁ClN₄O
Molecular Mass
322.74844
Exact Mass
322.06213867
Charge
0
InChI
InChI=1S/C17H11ClN4O/c1-23-12-7-5-11(6-8-12)15-13(10-19)16(18)22-17(21-15)14-4-2-3-9-20-14/h2-9H,1H3
InChIKey
FICABWQVBPUWMT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(nc1c1ccc(cc1)OC)c1ccccn1
Isomeric Smiles
c1(nc(nc(c1C#N)Cl)c1ccccn1)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.1105533
LogD (pH = 7.4)
4.1105924
Log P
4.110593
Molar Refractivity
98.4196
Polarizability
35.18778
Polar Surface Area
71.69
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