Molecule

ID:18286

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃OS
Molecular Mass
273.3534
Exact Mass
273.09358312
Charge
0
InChI
InChI=1S/C14H15N3OS/c1-18-7-6-17-8-11(12-9-19-14(15)16-12)10-4-2-3-5-13(10)17/h2-5,8-9H,6-7H2,1H3,(H2,15,16)
InChIKey
XBLKSMYBVUOZIB-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(c2c1cccc2)c1csc(n1)N
Isomeric Smiles
c1(c2nc(sc2)N)cn(c2c1cccc2)CCOC
Calculated Properties
JChem
Acid pKa
16.652142
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7828405
LogD (pH = 7.4)
2.795734
Log P
2.7959008
Molar Refractivity
77.231
Polarizability
31.546684
Polar Surface Area
53.07
Rotatable Bonds
4
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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