Molecule

ID:129295

General Information
Structure
Molecular Formula
C₁₈H₂₃FN₂O₂
Molecular Mass
318.3858232
Exact Mass
318.17435621
Charge
0
InChI
InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1
InChIKey
MQTUXRKNJYPMCG-CYBMUJFWSA-N
Canonic Smiles
NC(=O)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F
Isomeric Smiles
C1CC(C1)N(C1CCC1)[C@@H]1Cc2c(ccc(c2OC1)F)C(=O)N
Calculated Properties
JChem
Acid pKa
14.230541
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33932728
LogD (pH = 7.4)
1.336289
Log P
2.7474833
Molar Refractivity
86.4393
Polarizability
33.036285
Polar Surface Area
55.56
Rotatable Bonds
4
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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