Molecule

ID:38700

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-21(2,3)18(19(23)24)22-20(25)26-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
InChIKey
VZOHGJIGTNUNNC-GOSISDBHSA-N
Canonic Smiles
O=C(N[C@@H](C(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9041412
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7091093
LogD (pH = 7.4)
1.0993663
Log P
4.310813
Molar Refractivity
97.9708
Polarizability
39.52138
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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