Molecule

ID:78851

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₃NO₆
Molecular Mass
491.57542
Exact Mass
491.23078778
Charge
0
InChI
InChI=1S/C29H33NO6/c1-21(31)30-26-28(34-18-23-13-7-3-8-14-23)27(32)25(20-33-17-22-11-5-2-6-12-22)36-29(26)35-19-24-15-9-4-10-16-24/h2-16,25-29,32H,17-20H2,1H3,(H,30,31)/t25?,26-,27+,28+,29+/m0/s1
InChIKey
JUMIDJUZUBPQHV-YOJZQMTASA-N
Canonic Smiles
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC([C@H]([C@@H]1OCc1ccccc1)O)COCc1ccccc1
Isomeric Smiles
CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1OCc1ccccc1)COCc1ccccc1)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.47932
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.882224
LogD (pH = 7.4)
3.8822212
Log P
3.8822246
Molar Refractivity
135.1161
Polarizability
53.63064
Polar Surface Area
86.25
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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