Molecule

ID:36813

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃OS
Molecular Mass
301.40656
Exact Mass
301.12488324
Charge
0
InChI
InChI=1S/C16H19N3OS/c1-16(2,3)10-4-5-11-12(9-18)15(21-13(11)8-10)19-14(20)6-7-17/h10H,4-6,8H2,1-3H3,(H,19,20)
InChIKey
BCTSYLOAQBTVHS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(NC(=O)CC#N)sc2c1CCC(C2)C(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
10.229897
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8670075
LogD (pH = 7.4)
3.8664043
Log P
3.8670151
Molar Refractivity
83.8253
Polarizability
31.252428
Polar Surface Area
76.68
Rotatable Bonds
3
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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