Molecule

ID:38980

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₅
Molecular Mass
369.41102
Exact Mass
369.15762284
Charge
0
InChI
InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKey
HIQJNYPOWPXYIC-KRWDZBQOSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
Isomeric Smiles
c1cccc(c1)C(=O)c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.4911113
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0288467
LogD (pH = 7.4)
0.6510443
Log P
4.0290656
Molar Refractivity
100.5648
Polarizability
39.128063
Polar Surface Area
92.7
Rotatable Bonds
8
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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