Molecule

ID:60729

General Information
Structure
Molecular Formula
C₁₆H₁₈N₄OS
Molecular Mass
314.40532
Exact Mass
314.12013222
Charge
0
InChI
InChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7H,1-4H3,(H3,17,19,22)/b18-12+
InChIKey
MONSYBFITAJFFQ-LDADJPATSA-N
Canonic Smiles
NC(=S)N/N=C\1/C(=O)N2c3c1cc(C)cc3C(=CC2(C)C)C
Isomeric Smiles
N12C(=O)/C(=N/NC(=S)N)/c3c1c(C(=CC2(C)C)C)cc(c3)C
Calculated Properties
JChem
Acid pKa
11.489196
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6662526
LogD (pH = 7.4)
2.6662438
Log P
2.6662564
Molar Refractivity
92.4349
Polarizability
34.655285
Polar Surface Area
70.72
Rotatable Bonds
1
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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