Molecule

ID:25172

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈FN₃
Molecular Mass
247.3112232
Exact Mass
247.14847581
Charge
0
InChI
InChI=1S/C14H18FN3/c15-11-5-6-12-13(7-11)18-14(17-12)10-3-1-9(8-16)2-4-10/h5-7,9-10H,1-4,8,16H2,(H,17,18)
InChIKey
VAWJGTDTWLTONX-UHFFFAOYSA-N
Canonic Smiles
NCC1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
Isomeric Smiles
n1c([nH]c2c1cc(cc2)F)C1CCC(CC1)CN
Calculated Properties
JChem
Acid pKa
12.48079
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.1625599
LogD (pH = 7.4)
-0.17109658
Log P
2.4601853
Molar Refractivity
68.8856
Polarizability
27.90246
Polar Surface Area
54.7
Rotatable Bonds
2
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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