Molecule

ID:6309

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅FN₂O₄S
Molecular Mass
374.3861032
Exact Mass
374.07365619
Charge
0
InChI
InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1
InChIKey
RNEACARJKXYVND-MZLJFPOFSA-N
Canonic Smiles
CCc1ccc(o1)/C=C/1\SC(=NC1=O)N[C@@H](c1ccc(cc1)F)C(=O)O
Isomeric Smiles
c1cc(ccc1[C@@H](C(=O)O)NC1=NC(=O)/C(=C/c2ccc(o2)CC)/S1)F
Calculated Properties
JChem
Acid pKa
3.8813126
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4610246
LogD (pH = 7.4)
-0.138408
Log P
3.0847383
Molar Refractivity
95.6983
Polarizability
35.855537
Polar Surface Area
91.9
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.76
LOG S
-4.03
Solubility (Water)
3.49e-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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