Molecule

ID:38668

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₄
Molecular Mass
365.42232
Exact Mass
365.16270822
Charge
0
InChI
InChI=1S/C22H23NO4/c24-21(25)20(14-7-1-2-8-14)23-22(26)27-13-19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-6,9-12,14,19-20H,1-2,7-8,13H2,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKey
JGWHUIQSEKGLAQ-FQEVSTJZSA-N
Canonic Smiles
O=C(N[C@@H](C1CCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](C1CCCC1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8629436
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7167928
LogD (pH = 7.4)
1.1258821
Log P
4.358224
Molar Refractivity
100.9725
Polarizability
40.633385
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
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Molecule Details
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References
Bioactivity
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