Molecule

ID:48365

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₃
Molecular Mass
245.70748
Exact Mass
245.07197508
Charge
0
InChI
InChI=1S/C13H12ClN3/c14-12-7-13(16-9-15-12)17-6-5-10-3-1-2-4-11(10)8-17/h1-4,7,9H,5-6,8H2
InChIKey
VFUDDEGKULGUMP-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(c2cc(ncn2)Cl)Cc2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3399637
LogD (pH = 7.4)
3.3408096
Log P
3.3408203
Molar Refractivity
71.2527
Polarizability
25.916355
Polar Surface Area
29.02
Rotatable Bonds
1
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