Molecule

ID:3512

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₃
Molecular Mass
349.42292
Exact Mass
349.1677936
Charge
0
InChI
InChI=1S/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)
InChIKey
WBOCVKMMQAUCOC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(=O)O)Nc1ccc2c(c1)C(C)(C)C=CC2(C)C
Isomeric Smiles
C1(C=CC(c2ccc(cc12)NC(=O)c1ccc(cc1)C(=O)O)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
3.6937819
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1823642
LogD (pH = 7.4)
1.6792003
Log P
4.9871783
Molar Refractivity
105.4939
Polarizability
39.01395
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.79
LOG S
-5.77
Solubility (Water)
5.99e-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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