Molecule

ID:39063

General Information
Structure
Molecular Formula
C₂₉H₃₀N₂O₆
Molecular Mass
502.5583
Exact Mass
502.21038669
Charge
0
InChI
InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1
InChIKey
KVUAOWDVYMUKPE-VWLOTQADSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.5497115
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.6687698
LogD (pH = 7.4)
2.2526686
Log P
5.6126046
Molar Refractivity
139.4883
Polarizability
54.68242
Polar Surface Area
113.96
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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