Molecule
ID:105161
General Information
Molecular Formula
C₂₉H₂₅N₃O₅
Molecular Mass
495.5259
Exact Mass
495.17942092
Charge
0
InChI
InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3
InChIKey
QTYMDECKVKSGSM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(OC)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN(C1=O)C
Isomeric Smiles
COC(=O)C1(CC2OC1(C)n1c3c(cccc3)c3c1c1c(c4c(cccc4)n21)c1c3CN(C)C1=O)OC
Calculated Properties
JChem
Acid pKa
14.742353
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.35001
LogD (pH = 7.4)
4.35001
Log P
4.35001
Molar Refractivity
135.7677
Polarizability
56.989178
Polar Surface Area
74.93
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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