Molecule

ID:47716

General Information
Structure
Molecular Formula
C₁₀H₁₅FN₂O
Molecular Mass
198.2373032
Exact Mass
198.11684133
Charge
0
InChI
InChI=1S/C10H15FN2O/c1-2-13(5-6-14)10-4-3-8(11)7-9(10)12/h3-4,7,14H,2,5-6,12H2,1H3
InChIKey
VPJJHUUVPAYMMI-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)F)CC
Isomeric Smiles
c1(c(ccc(c1)F)N(CCO)CC)N
Calculated Properties
JChem
Acid pKa
15.579177
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0599124
LogD (pH = 7.4)
1.0617481
Log P
1.0617716
Molar Refractivity
56.4443
Polarizability
20.273209
Polar Surface Area
49.49
Rotatable Bonds
4
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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