Molecule

ID:116278

General Information
Structure
Molecular Formula
C₁₅H₁₅N₃OS
Molecular Mass
285.3641
Exact Mass
285.09358312
Charge
0
InChI
InChI=1S/C15H15N3OS/c1-2-19-12-7-5-8-13-14(12)18-15(20-13)17-10-11-6-3-4-9-16-11/h3-9H,2,10H2,1H3,(H,17,18)
InChIKey
MMCBHUKGWXYIAV-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)NCc1ccccn1
Isomeric Smiles
n1c(sc2c1c(OCC)ccc2)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
14.340887
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0558374
LogD (pH = 7.4)
3.057883
Log P
3.0579093
Molar Refractivity
79.9411
Polarizability
31.643282
Polar Surface Area
47.04
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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