Molecule

ID:116370

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄OS
Molecular Mass
302.39462
Exact Mass
302.12013222
Charge
0
InChI
InChI=1S/C15H18N4OS/c1-2-20-12-4-5-13-14(10-12)21-15(18-13)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,17,18)
InChIKey
RNAVPEOLFDLLRM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OCC)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
15.740442
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8984047
LogD (pH = 7.4)
2.367791
Log P
2.4365232
Molar Refractivity
84.8135
Polarizability
32.95207
Polar Surface Area
51.97
Rotatable Bonds
7
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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