Molecule

ID:39550

General Information
Structure
Molecular Formula
C₂₂H₂₅NO₄
Molecular Mass
367.4382
Exact Mass
367.17835829
Charge
0
InChI
InChI=1S/C22H25NO4/c1-14(2)12-20(21(24)25)23(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKey
BUJQSIPFDWLNDC-FQEVSTJZSA-N
Canonic Smiles
CC(C[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O)C
Isomeric Smiles
CC(C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.956667
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9719763
LogD (pH = 7.4)
1.3397084
Log P
4.523103
Molar Refractivity
103.1474
Polarizability
41.36471
Polar Surface Area
66.84
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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