Molecule

ID:55893

General Information
Structure
Molecular Formula
C₁₈H₁₉FN₄O₄S
Molecular Mass
406.4312632
Exact Mass
406.11110433
Charge
0
InChI
InChI=1S/C18H19FN4O4S/c1-2-27-18(26)11-6-8-23(9-7-11)17(25)16-22-21-15(28-16)14(24)20-13-5-3-4-12(19)10-13/h3-5,10-11H,2,6-9H2,1H3,(H,20,24)
InChIKey
HNLCEEGGEODQEA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)C(=O)c1nnc(s1)C(=O)Nc1cccc(c1)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)F)C(=O)N1CCC(CC1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.330823
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6111648
LogD (pH = 7.4)
1.5661465
Log P
1.6117735
Molar Refractivity
102.8649
Polarizability
37.402348
Polar Surface Area
101.49
Rotatable Bonds
6
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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