Molecule

ID:122294

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇FN₂O
Molecular Mass
296.3387832
Exact Mass
296.13249139
Charge
0
InChI
InChI=1S/C18H17FN2O/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11/h2-7,10,17,20-21H,8-9H2,1H3
InChIKey
XQZPTCJTTCSDTJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCNC(c1[nH]2)c1ccc(cc1)F
Isomeric Smiles
c12[nH]c3c(c1CCNC2c1ccc(cc1)F)cc(cc3)OC
Calculated Properties
JChem
Acid pKa
16.555225
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7557424
LogD (pH = 7.4)
2.4832244
Log P
3.359517
Molar Refractivity
84.542
Polarizability
33.535374
Polar Surface Area
37.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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