Molecule

ID:39562

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₇NO₅
Molecular Mass
445.50698
Exact Mass
445.18892297
Charge
0
InChI
InChI=1S/C27H27NO5/c1-18(32-16-19-10-4-3-5-11-19)25(26(29)30)28(2)27(31)33-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,18,24-25H,16-17H2,1-2H3,(H,29,30)/t18?,25-/m0/s1
InChIKey
OJELSPMZRJEODW-LYIYLXCWSA-N
Canonic Smiles
OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(OCc1ccccc1)C
Isomeric Smiles
[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)(C(C)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8349953
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3378544
LogD (pH = 7.4)
1.7602968
Log P
5.006258
Molar Refractivity
124.8001
Polarizability
49.807224
Polar Surface Area
76.07
Rotatable Bonds
9
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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