Molecule
ID:121485
General Information
Molecular Formula
C₁₇H₁₉ClFN₃O₃S
Molecular Mass
399.8674632
Exact Mass
399.08196838
Charge
0
InChI
InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H
InChIKey
LPQOADBMXVRBNX-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(c2=O)C(=O)O.Cl
Isomeric Smiles
c1(c(=O)c2c3n(c1)CCSc3c(c(c2)F)N1CCN(CC1)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
5.395488
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.83247864
LogD (pH = 7.4)
-0.18322375
Log P
0.8275202
Molar Refractivity
97.016
Polarizability
35.32268
Polar Surface Area
64.09
Rotatable Bonds
2
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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