Molecule

ID:47578

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇NO₇
Molecular Mass
441.47368
Exact Mass
441.17875221
Charge
0
InChI
InChI=1S/C24H27NO7/c1-24(2,3)32-23(29)25-14-19(13-20(25)21(26)27)31-18-11-9-17(10-12-18)22(28)30-15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,26,27)/t19-,20-/m0/s1
InChIKey
HOWFOCUHBKIWEG-PMACEKPBSA-N
Canonic Smiles
O=C(c1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)OCc1ccccc1
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5029035
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1115725
LogD (pH = 7.4)
0.72593945
Log P
4.1004558
Molar Refractivity
115.2751
Polarizability
45.164783
Polar Surface Area
102.37
Rotatable Bonds
9
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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