Molecule

ID:51588

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁FN₂O
Molecular Mass
170.1841432
Exact Mass
170.0855412
Charge
0
InChI
InChI=1S/C8H11FN2O/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,1-3H2,(H2,10,11)
InChIKey
ZNQMOTDBLGEOIA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1CCCO)F
Isomeric Smiles
c1(c(ncc(c1)F)N)CCCO
Calculated Properties
JChem
Acid pKa
15.9632225
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.59689283
LogD (pH = 7.4)
0.62925726
Log P
0.629687
Molar Refractivity
45.3033
Polarizability
16.357101
Polar Surface Area
59.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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