Molecule

ID:5774

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₁NO₄
Molecular Mass
387.42784
Exact Mass
387.14705816
Charge
0
InChI
InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)
InChIKey
RMWVENXKUQXLPW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)CC(=O)c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1
Isomeric Smiles
c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.102095
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7773676
LogD (pH = 7.4)
1.7910745
Log P
4.920423
Molar Refractivity
111.8047
Polarizability
42.333412
Polar Surface Area
74.68
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.85
LOG S
-5.64
Solubility (Water)
8.81e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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