Molecule

ID:36194

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c15-11-9-7-8-5-3-1-2-4-6-10(8)16-13(9)19-12(11)14(17)18/h7H,1-6,15H2,(H,17,18)
InChIKey
HQLFUXBZFRBIKP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)cc1c(n2)CCCCCC1
Isomeric Smiles
c1(sc2c(c1N)cc1c(n2)CCCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0979238
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.409462
LogD (pH = 7.4)
0.7250454
Log P
3.825464
Molar Refractivity
75.1949
Polarizability
28.585491
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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