Molecule
ID:62185
General Information
Molecular Formula
C₁₈H₂₆N₄O₃
Molecular Mass
346.42404
Exact Mass
346.20049071
Charge
0
InChI
InChI=1S/C18H26N4O3/c1-17(2,3)13-9-14-19-12-10-21(16(24)25-18(4,5)6)8-7-11(12)15(23)22(14)20-13/h9,23H,7-8,10H2,1-6H3
InChIKey
OCWSIZXOJDCFJB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)nc1n(c2O)nc(c1)C(C)(C)C)OC(C)(C)C
Isomeric Smiles
n12c(nc3c(c1O)CCN(C(=O)OC(C)(C)C)C3)cc(n2)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.4270115
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3319197
LogD (pH = 7.4)
3.2941673
Log P
3.3325071
Molar Refractivity
104.3322
Polarizability
36.209846
Polar Surface Area
79.96
Rotatable Bonds
3
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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