Molecule

ID:42579

General Information
Structure
Molecular Formula
C₂₅H₁₈ClN₃
Molecular Mass
395.88352
Exact Mass
395.11892527
Charge
0
InChI
InChI=1S/C25H18ClN3/c26-24-22-21(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)29(25(22)28-17-27-24)16-18-10-4-1-5-11-18/h1-15,17H,16H2
InChIKey
CLNNUPXMPYFDLW-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1c(c1ccccc1)c(n2Cc1ccccc1)c1ccccc1
Isomeric Smiles
n1(c2c(c(c1c1ccccc1)c1ccccc1)c(ncn2)Cl)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.487582
LogD (pH = 7.4)
6.502588
Log P
6.5027823
Molar Refractivity
119.2867
Polarizability
48.458054
Polar Surface Area
30.71
Rotatable Bonds
4
Lipinski's Rule of Five
false
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