Molecule

ID:61111

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅OS
Molecular Mass
353.44136
Exact Mass
353.13103125
Charge
0
InChI
InChI=1S/C18H19N5OS/c1-13(24)15-11-19-17-20-18(25-12-14-7-5-4-6-8-14)21-23(17)16(15)9-10-22(2)3/h4-11H,12H2,1-3H3/b10-9+
InChIKey
QWWHSPVUSIQDMY-MDZDMXLPSA-N
Canonic Smiles
CN(/C=C/c1c(cnc2n1nc(n2)SCc1ccccc1)C(=O)C)C
Isomeric Smiles
n12c(nc(n2)SCc2ccccc2)ncc(c1/C=C/N(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.164781
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.1267142
LogD (pH = 7.4)
2.913281
Log P
2.9426365
Molar Refractivity
114.6427
Polarizability
38.106506
Polar Surface Area
63.39
Rotatable Bonds
6
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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