Molecule

ID:5372

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀FN₃OS
Molecular Mass
297.3915032
Exact Mass
297.1311115
Charge
0
InChI
InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
InChIKey
CEXXKSSFAKABEN-ZDUSSCGKSA-N
Canonic Smiles
SCCNC(=O)[C@H]1NCCN(C1)Cc1ccc(cc1)F
Isomeric Smiles
C(=O)([C@@H]1CN(Cc2ccc(cc2)F)CCN1)NCCS
Calculated Properties
JChem
Acid pKa
10.075674
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.4657643
LogD (pH = 7.4)
0.28622428
Log P
1.0334492
Molar Refractivity
80.5962
Polarizability
31.308914
Polar Surface Area
44.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.17
LOG S
-3.62
Solubility (Water)
7.12e-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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