Molecule

ID:13133

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₂S
Molecular Mass
304.4072
Exact Mass
304.12454889
Charge
0
InChI
InChI=1S/C16H20N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)
InChIKey
QPHBYFQFLMXRFV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c(n1C1CCCCC1)cccc2
Isomeric Smiles
c1cc2c(cc1)nc(n2C1CCCCC1)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.6469855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.023182
LogD (pH = 7.4)
1.2969527
Log P
3.6863623
Molar Refractivity
83.9448
Polarizability
33.98435
Polar Surface Area
55.12
Rotatable Bonds
5
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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