Molecule

ID:71980

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClFN₃O
Molecular Mass
219.6438432
Exact Mass
219.05746789
Charge
0
InChI
InChI=1S/C8H11ClFN3O/c1-14-4-2-3-11-7-6(10)5-12-8(9)13-7/h5H,2-4H2,1H3,(H,11,12,13)
InChIKey
DOKWWVFCAIHXOO-UHFFFAOYSA-N
Canonic Smiles
COCCCNc1nc(Cl)ncc1F
Isomeric Smiles
c1nc(nc(c1F)NCCCOC)Cl
Calculated Properties
JChem
Acid pKa
16.129498
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1811943
LogD (pH = 7.4)
1.1812074
Log P
1.1812077
Molar Refractivity
54.8535
Polarizability
19.561745
Polar Surface Area
47.04
Rotatable Bonds
5
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