Molecule

ID:95597

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FN₃
Molecular Mass
221.2739432
Exact Mass
221.13282575
Charge
0
InChI
InChI=1S/C12H16FN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3
InChIKey
QOAPAPQPNXREAZ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNc1cccc(c1C#N)F)C
Isomeric Smiles
N#Cc1c(cccc1F)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
17.691471
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8315301
LogD (pH = 7.4)
-0.46544808
Log P
1.5234263
Molar Refractivity
65.0743
Polarizability
23.688076
Polar Surface Area
39.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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