Molecule

ID:39532

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₆N₂O₅
Molecular Mass
490.67524
Exact Mass
490.34067258
Charge
0
InChI
InChI=1S/C16H23NO5.C12H23N/c1-16(2,3)22-15(20)17(4)13(14(18)19)11-21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,13H,10-11H2,1-4H3,(H,18,19);11-13H,1-10H2/t13-;/m0./s1
InChIKey
WMRJEKWXCAQSPJ-ZOWNYOTGSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.CN([C@H](C(=O)O)COCc1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
[C@H](N(C)C(=O)OC(C)(C)C)(COCc1ccccc1)C(=O)O.C1(CCCCC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.9734316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9227459
LogD (pH = 7.4)
-0.7163584
Log P
2.4577518
Molar Refractivity
81.1745
Polarizability
31.885212
Polar Surface Area
76.07
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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