Molecule
ID:106114
General Information
Molecular Formula
C₂₇H₃₅N₃O₇
Molecular Mass
513.5827
Exact Mass
513.24750048
Charge
0
InChI
InChI=1S/C27H35N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-23,31,34H,6-7,10,13H2,1-5H3
InChIKey
GWIWVUJHTCZBOP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)N1C(OOC(CC3C1C2C(O)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)C)C=C(C)C
Isomeric Smiles
COc1cc2c(cc1)C1C(O)C3(O)N(C4CC(C)(C)OOC(C=C(C)C)N2C14)C(=O)C1CCCN1C3=O
Calculated Properties
JChem
Acid pKa
10.269951
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
2.2085073
LogD (pH = 7.4)
2.2079298
Log P
2.2085147
Molar Refractivity
133.5419
Polarizability
52.064003
Polar Surface Area
112.01
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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