Molecule

ID:132346

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₃
Molecular Mass
351.4388
Exact Mass
351.18344367
Charge
0
InChI
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKey
SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
CC1(CCC(c2c1ccc(c2)C(=O)Nc1ccc(cc1)C(=O)O)(C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.28
LogD (pH = 5.5)
3.99
Log P
5.35
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
4.15
Polar Surface Area
66.40
Polarizability
38.29
Molar Refractivity
104.38
LOG S
-6.67
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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