Molecule
ID:97013
General Information
Molecular Formula
C₄H₇FN₂O₄
Molecular Mass
166.1077832
Exact Mass
166.03898493
Charge
0
InChI
InChI=1S/C4H5FN2O3.H2O/c5-1-2(8)6-4(10)7-3(1)9;/h1-2,8H,(H2,6,7,9,10);1H2
InChIKey
CHKNCYMZKWUVGY-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(O)C(C(=O)N1)F.O
Isomeric Smiles
N1C(=O)NC(C(C1=O)F)O.O
Calculated Properties
JChem
Acid pKa
4.811256
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.147608
LogD (pH = 7.4)
-3.2571146
Log P
-1.4014983
Molar Refractivity
26.4215
Polarizability
10.587438
Polar Surface Area
78.43
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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