Molecule

ID:71971

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀ClFN₄O₂
Molecular Mass
330.7856032
Exact Mass
330.1258818
Charge
0
InChI
InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)18-9-4-6-20(7-5-9)11-10(16)8-17-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKey
BVPUNKXPSXMAET-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC1CCN(CC1)c1nc(Cl)ncc1F
Isomeric Smiles
c1nc(nc(c1F)N1CCC(CC1)NC(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
13.108245
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.506754
LogD (pH = 7.4)
2.5067635
Log P
2.5067644
Molar Refractivity
83.4342
Polarizability
31.08352
Polar Surface Area
67.35
Rotatable Bonds
4
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