Molecule

ID:3933

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
InChIKey
LOBCDGHHHHGHFA-LBPRGKRZSA-N
Canonic Smiles
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(c1)O
Isomeric Smiles
c1c(cc(cc1)O)[C@@H]1NC(=S)NC(=C1C(=O)OCC)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.82
LogD (pH = 5.5)
1.83
Log P
1.83
Rotatable Bonds
4
H Donor
3
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.37
Polar Surface Area
70.59
Polarizability
30.20
Molar Refractivity
81.41
LOG S
-2.97
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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