Molecule

ID:79786

General Information
Structure
Molecular Formula
C₂₃H₂₃NO₄
Molecular Mass
377.43302
Exact Mass
377.16270822
Charge
0
InChI
InChI=1S/C23H23NO4/c25-22(26)20-13-9-10-14(11-13)21(20)24-23(27)28-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19-21H,9-12H2,(H,24,27)(H,25,26)/t13?,14?,20-,21+/m0/s1
InChIKey
RAQPAPMBITVVOX-FMZIRWGMSA-N
Canonic Smiles
O=C(N[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)O)C2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H]1[C@H]([C@@H]2CC[C@H]1C2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.21486
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6155574
LogD (pH = 7.4)
0.8968988
Log P
3.9201894
Molar Refractivity
103.7157
Polarizability
41.74564
Polar Surface Area
75.63
Rotatable Bonds
5
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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