Molecule

ID:39497

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₄
Molecular Mass
365.42232
Exact Mass
365.16270822
Charge
0
InChI
InChI=1S/C22H23NO4/c24-21(25)12-15-6-5-11-23(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11-14H2,(H,24,25)
InChIKey
JFQZUENRKJILBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CC(CN(C1)C(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.188804
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2326245
LogD (pH = 7.4)
0.5208684
Log P
3.5619116
Molar Refractivity
101.7753
Polarizability
40.633385
Polar Surface Area
66.84
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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