Molecule

ID:110207

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₇
Molecular Mass
449.45262
Exact Mass
449.14745208
Charge
0
InChI
InChI=1S/C25H23NO7/c27-23(28)22(26-24(29)31-16-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)33-25(30)32-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey
BFBGTMUCHUBFCZ-QFIPXVFZSA-N
Canonic Smiles
O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
Isomeric Smiles
OC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.358104
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.0636706
LogD (pH = 7.4)
1.7781211
Log P
5.1912513
Molar Refractivity
118.1649
Polarizability
46.27377
Polar Surface Area
111.16
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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