Molecule

ID:38665

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₄
Molecular Mass
367.4382
Exact Mass
367.17835829
Charge
0
InChI
InChI=1S/C22H25NO4/c1-22(2,3)12-19(20(24)25)23-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
InChIKey
RPLVCXKSSXJFDS-LJQANCHMSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](CC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9596512
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0512178
LogD (pH = 7.4)
1.4177206
Log P
4.5994744
Molar Refractivity
102.7258
Polarizability
41.36471
Polar Surface Area
75.63
Rotatable Bonds
7
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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