Molecule

ID:73057

General Information
Structure
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Molecular Formula
C₂₃H₃₂N₆O₄S
Molecular Mass
488.60298
Exact Mass
488.22057453
Charge
0
InChI
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
InChIKey
SECKRCOLJRRGGV-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1c1[nH]c(=O)c2n(n1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC
Isomeric Smiles
C1N(CCN(C1)S(=O)(=O)c1ccc(c(c1)c1nn2c(c(=O)[nH]1)c(nc2CCC)C)OCC)CC
Calculated Properties
JChem
Acid pKa
8.996414
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.3222461
LogD (pH = 7.4)
1.0718623
Log P
1.1085637
Molar Refractivity
132.2948
Polarizability
50.140568
Polar Surface Area
109.13
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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