Molecule

ID:76702

General Information
Structure
Molecular Formula
C₁₇H₁₇N₇O₄S₂
Molecular Mass
447.49138
Exact Mass
447.07834406
Charge
0
InChI
InChI=1S/C17H17N7O4S2/c1-3-26-9-5-6-10-12(7-9)30-17(19-10)29-8-11-13(16(25)27-4-2)20-23-24(11)15-14(18)21-28-22-15/h5-7H,3-4,8H2,1-2H3,(H2,18,21)
InChIKey
OEEGQOJGFOZLIE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)SCc1c(nnn1c1nonc1N)C(=O)OCC
Isomeric Smiles
n1c(sc2c1ccc(c2)OCC)SCc1c(nnn1c1nonc1N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.604865
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
3.20975
LogD (pH = 7.4)
3.2097738
Log P
3.2097766
Molar Refractivity
114.0846
Polarizability
42.69942
Polar Surface Area
144.07
Rotatable Bonds
9
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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