Molecule

ID:10824

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₂S
Molecular Mass
306.42308
Exact Mass
306.14019895
Charge
0
InChI
InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
ZMGKDFXVKGOIRI-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC1=NC(C)(C)Cc2c1cccc2
Isomeric Smiles
c1cccc2c1C(=NC(C2)(C)C)NC(CCSC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0403583
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.184651
LogD (pH = 7.4)
1.1609925
Log P
1.1847986
Molar Refractivity
87.0207
Polarizability
33.357376
Polar Surface Area
61.69
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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