Molecule

ID:59991

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃
Molecular Mass
217.2421832
Exact Mass
217.10152562
Charge
0
InChI
InChI=1S/C12H12FN3/c13-9-3-1-2-8(6-9)11-12-10(4-5-14-11)15-7-16-12/h1-3,6-7,11,14H,4-5H2,(H,15,16)
InChIKey
BEHWECGZOPAKRV-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3cc(F)ccc3)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.559942
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.73732954
LogD (pH = 7.4)
0.96191174
Log P
1.3297797
Molar Refractivity
59.3693
Polarizability
22.630707
Polar Surface Area
40.71
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