Molecule

ID:44490

General Information
Structure
Molecular Formula
C₁₃H₁₅F₃N₂O₂
Molecular Mass
288.2656096
Exact Mass
288.10856239
Charge
0
InChI
InChI=1S/C13H15F3N2O2/c14-13(15,16)10-1-3-18(4-2-10)7-12(20)9-5-11(8-19)17-6-9/h5-6,8,10,17H,1-4,7H2
InChIKey
MNSUSUVIFGCERK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]cc(c1)C(=O)CN1CCC(CC1)C(F)(F)F
Isomeric Smiles
C1C(CCN(C1)CC(=O)c1cc([nH]c1)C=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.854743
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3158065
LogD (pH = 7.4)
1.5454328
Log P
1.549459
Molar Refractivity
68.6586
Polarizability
24.909315
Polar Surface Area
53.17
Rotatable Bonds
5
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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