Molecule

ID:76350

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₄
Molecular Mass
333.42198
Exact Mass
333.19400835
Charge
0
InChI
InChI=1S/C19H27NO4/c1-14-6-8-15(9-7-14)12-19(16(21)22)10-5-11-20(13-19)17(23)24-18(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,21,22)
InChIKey
OROZSQNPVNQUHJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccc(cc2)C)CCC1
Calculated Properties
JChem
Acid pKa
4.5630274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.983761
LogD (pH = 7.4)
1.2098038
Log P
3.967141
Molar Refractivity
92.1546
Polarizability
35.883095
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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