Molecule

ID:23965

General Information
Structure
Molecular Formula
C₁₆H₁₉Cl₂N₃O
Molecular Mass
340.24756
Exact Mass
339.0905176
Charge
0
InChI
InChI=1S/C16H17N3O.2ClH/c17-13-6-7-15-14(11-13)18-16(19(15)8-9-20)10-12-4-2-1-3-5-12;;/h1-7,11,20H,8-10,17H2;2*1H
InChIKey
WRKUDWWLDNYIGS-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(Cc2ccccc2)nc2c1ccc(c2)N.Cl.Cl
Isomeric Smiles
c12n(c(nc1cc(cc2)N)Cc1ccccc1)CCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.455792
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6674523
LogD (pH = 7.4)
1.7171838
Log P
1.9215566
Molar Refractivity
80.0205
Polarizability
31.383753
Polar Surface Area
64.07
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