Molecule

ID:26622

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃OS
Molecular Mass
301.40656
Exact Mass
301.12488324
Charge
0
InChI
InChI=1S/C16H19N3OS/c17-15-14(12-6-2-1-3-7-13(12)21-15)16(20)19-10-11-5-4-8-18-9-11/h4-5,8-9H,1-3,6-7,10,17H2,(H,19,20)
InChIKey
FXIDHWUPXWXSQG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCCC2)NCc1cccnc1
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
15.7476845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2786064
LogD (pH = 7.4)
3.3501234
Log P
3.3511372
Molar Refractivity
85.4762
Polarizability
31.81405
Polar Surface Area
68.01
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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