Molecule

ID:370

General Information
Structure
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Molecular Formula
C₁₇H₂₀FN₃O₃
Molecular Mass
333.3574032
Exact Mass
333.14886974
Charge
0
InChI
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
InChIKey
FHFYDNQZQSQIAI-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
Isomeric Smiles
Fc1c(N2CCN(CC2)C)cc2n(CC)cc(c(=O)c2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
5.6647615
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.72274345
LogD (pH = 7.4)
0.16012752
Log P
0.8768126
Molar Refractivity
90.7715
Polarizability
32.979492
Polar Surface Area
64.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.2
LOG S
-2.43
Solubility (Water)
1.23e+00 g/l
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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