Molecule

ID:98437

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁F₂N₃O₃
Molecular Mass
341.3530464
Exact Mass
341.15509799
Charge
0
InChI
InChI=1S/C16H21F2N3O3/c1-15(2,3)24-14(23)21-10-8-20(9-11-21)13(22)16(17,18)12-6-4-5-7-19-12/h4-7H,8-11H2,1-3H3
InChIKey
SFKJYUNWDYXOOQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)C(=O)C(c1ccccn1)(F)F)OC(C)(C)C
Isomeric Smiles
N1(CCN(C(=O)OC(C)(C)C)CC1)C(=O)C(c1ncccc1)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9346279
LogD (pH = 7.4)
1.9348518
Log P
1.9348546
Molar Refractivity
82.3216
Polarizability
31.64768
Polar Surface Area
62.74
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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