Molecule

ID:42146

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈FN₃O
Molecular Mass
251.2999232
Exact Mass
251.14339043
Charge
0
InChI
InChI=1S/C13H18FN3O/c14-12-3-1-2-10(8-12)9-17-6-4-11(5-7-17)13(18)16-15/h1-3,8,11H,4-7,9,15H2,(H,16,18)
InChIKey
MDMWRAMRJNBVRR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)Cc1cccc(c1)F
Isomeric Smiles
C(=O)(C1CCN(Cc2cc(F)ccc2)CC1)NN
Calculated Properties
JChem
Acid pKa
12.240006
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5739822
LogD (pH = 7.4)
0.20095855
Log P
1.0270369
Molar Refractivity
69.5053
Polarizability
26.31414
Polar Surface Area
58.36
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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