Molecule

ID:39093

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c1-25(23(27)28,15-17-9-3-2-4-10-17)26-24(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22H,15-16H2,1H3,(H,26,29)(H,27,28)/t25-/m0/s1
InChIKey
KLBKBAAOPOXFSK-VWLOTQADSA-N
Canonic Smiles
O=C(N[C@](C(=O)O)(Cc1ccccc1)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(cc1)C[C@@](C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8475184
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4780936
LogD (pH = 7.4)
1.8944954
Log P
5.1344094
Molar Refractivity
113.9094
Polarizability
45.44454
Polar Surface Area
75.63
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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