Molecule

ID:4667

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃FN₂O₄S
Molecular Mass
360.3595232
Exact Mass
360.05800613
Charge
0
InChI
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChIKey
TUTZKAQTSPMEBI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1F)CSc1nnc(o1)c1ccc2c(c1)OCO2
Isomeric Smiles
C1Oc2c(cc(c3nnc(SCc4ccc(c(F)c4)OC)o3)cc2)O1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.5208821
LogD (pH = 7.4)
3.5208821
Log P
3.5208821
Molar Refractivity
101.4257
Polarizability
34.946594
Polar Surface Area
66.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.34
LOG S
-3.58
Solubility (Water)
9.52e-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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