Molecule

ID:6748

General Information
Structure
Molecular Formula
C₁₄H₁₇F₂NO₄
Molecular Mass
301.2858864
Exact Mass
301.11256447
Charge
0
InChI
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
CYAOPVHXASZUDE-NSHDSACASA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)F)F
Isomeric Smiles
[C@H](NC(=O)OC(C)(C)C)(Cc1ccc(c(c1)F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6125855
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9719008
LogD (pH = 7.4)
-0.48349276
Log P
2.8551164
Molar Refractivity
70.4221
Polarizability
27.029787
Polar Surface Area
75.63
Rotatable Bonds
6
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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