Molecule

ID:120406

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈FN₃O₈S
Molecular Mass
465.4936232
Exact Mass
465.15811409
Charge
0
InChI
InChI=1S/C17H20FN3O3.CH4O3S.2H2O/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;1-5(2,3)4;;/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4);2*1H2
InChIKey
LEULAXMUNMRLPW-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F.O.O
Isomeric Smiles
c1(c(=O)c2c(n(c1)CC)cc(N1CCN(CC1)C)c(c2)F)C(=O)O.S(=O)(=O)(O)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
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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