Molecule

ID:55895

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₆O₂S
Molecular Mass
364.46576
Exact Mass
364.16814504
Charge
0
InChI
InChI=1S/C16H24N6O2S/c1-6-22-13(17-18-14(22)25)12-10-9-21(15(23)24-16(2,3)4)8-7-11(10)20(5)19-12/h6-9H2,1-5H3,(H,18,25)
InChIKey
RTMKBFMKHHCMEX-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1nn(c2c1CN(CC2)C(=O)OC(C)(C)C)C
Isomeric Smiles
C1CN(Cc2c1n(nc2c1nnc(n1CC)S)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
7.690077
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6607755
LogD (pH = 7.4)
1.4919695
Log P
1.663476
Molar Refractivity
121.531
Polarizability
37.72169
Polar Surface Area
78.07
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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