Molecule

ID:113635

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₄ClN₃O
Molecular Mass
335.78696
Exact Mass
335.08253976
Charge
0
InChI
InChI=1S/C19H14ClN3O/c1-24-15-9-7-14(8-10-15)23-11-16(13-5-3-2-4-6-13)17-18(20)21-12-22-19(17)23/h2-12H,1H3
InChIKey
ODBFVJIVUPXYGY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cc(c2c1ncnc2Cl)c1ccccc1
Isomeric Smiles
c12c(c(cn1c1ccc(cc1)OC)c1ccccc1)c(ncn2)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.258741
LogD (pH = 7.4)
4.273311
Log P
4.2735
Molar Refractivity
106.2205
Polarizability
38.815052
Polar Surface Area
39.94
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