Molecule

ID:4670

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉FN₂O₂S
Molecular Mass
310.3869632
Exact Mass
310.11512708
Charge
0
InChI
InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
InChIKey
HYVZYASDRIAOPU-BJOHPYRUSA-N
Canonic Smiles
C[C@@H](c1ccc(cc1)F)NC1=NC(=O)[C@](S1)(C)C(O)(C)C
Isomeric Smiles
C(C)([C@@]1(SC(=NC1=O)N[C@H](c1ccc(cc1)F)C)C)(O)C
Calculated Properties
JChem
Acid pKa
14.186072
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.553092
LogD (pH = 7.4)
2.5530918
Log P
2.553092
Molar Refractivity
81.3491
Polarizability
31.509098
Polar Surface Area
61.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.65
LOG S
-3.7
Solubility (Water)
6.22e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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