Molecule

ID:71973

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClFN₄O₂
Molecular Mass
316.7590232
Exact Mass
316.11023174
Charge
0
InChI
InChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(15)8-16-11(14)17-10/h8H,4-7H2,1-3H3
InChIKey
CZNKDORLVXCOCN-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)F
Isomeric Smiles
c1nc(nc(c1F)N1CCN(CC1)C(=O)OC(C)(C)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5507438
LogD (pH = 7.4)
2.5507536
Log P
2.5507538
Molar Refractivity
78.9299
Polarizability
29.26448
Polar Surface Area
58.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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