Molecule

ID:39157

General Information
Structure
Molecular Formula
C₂₀H₁₈FNO₄
Molecular Mass
355.3596232
Exact Mass
355.12198628
Charge
0
InChI
InChI=1S/C20H18FNO4/c21-12-9-18(19(23)24)22(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,23,24)/t12-,18+/m1/s1
InChIKey
CJEQUGHYFSTTQT-XIKOKIGWSA-N
Canonic Smiles
F[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H]1(CN([C@@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)F
Calculated Properties
JChem
Acid pKa
3.9208877
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4758081
LogD (pH = 7.4)
-0.14129774
Log P
3.0613768
Molar Refractivity
91.892
Polarizability
36.648186
Polar Surface Area
66.84
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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