Molecule

ID:21239

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₁NO₅
Molecular Mass
425.51734
Exact Mass
425.2202231
Charge
0
InChI
InChI=1S/C25H31NO5/c1-24(2,3)31-23(29)26-16-20(15-21(26)22(27)28)30-19-13-11-18(12-14-19)25(4,5)17-9-7-6-8-10-17/h6-14,20-21H,15-16H2,1-5H3,(H,27,28)/t20-,21-/m0/s1
InChIKey
JIEIUPKKJXVEFA-SFTDATJTSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(c1ccccc1)(C)C)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(c2ccccc2)(C)C)cc1
Calculated Properties
JChem
Acid pKa
3.6926765
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.245484
LogD (pH = 7.4)
1.7429569
Log P
5.051366
Molar Refractivity
127.8925
Polarizability
46.14405
Polar Surface Area
76.07
Rotatable Bonds
7
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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