Molecule

ID:65632

General Information
Structure
Molecular Formula
C₁₁H₁₅FN₂O₂
Molecular Mass
226.2474032
Exact Mass
226.11175595
Charge
0
InChI
InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-7-9-8(12)5-4-6-13-9/h4-6H,7H2,1-3H3,(H,14,15)
InChIKey
JKLFDXDBLLWDNO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ncccc1F
Isomeric Smiles
c1cnc(c(c1)F)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.900338
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5975391
LogD (pH = 7.4)
1.597611
Log P
1.5976131
Molar Refractivity
56.9417
Polarizability
22.101837
Polar Surface Area
51.22
Rotatable Bonds
4
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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