Molecule

ID:54908

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClFN₃
Molecular Mass
187.6019832
Exact Mass
187.03125314
Charge
0
InChI
InChI=1S/C7H7ClFN3/c8-5-4(9)6(10)12-7(11-5)3-1-2-3/h3H,1-2H2,(H2,10,11,12)
InChIKey
YXYSFBRZZUPNNY-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(nc(c1F)Cl)C1CC1
Isomeric Smiles
c1(nc(c(c(n1)Cl)F)N)C1CC1
Calculated Properties
JChem
Acid pKa
17.066004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.11969
LogD (pH = 7.4)
2.1201348
Log P
2.1201406
Molar Refractivity
45.8423
Polarizability
16.189466
Polar Surface Area
51.8
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