Molecule

ID:14192

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)17-11-6-4-5-7-12(11)18/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKey
UAGPWYKSZXTIMQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC(C1(C)C)(C)C(=O)O)Nc1ccccc1O
Isomeric Smiles
C1(C(C(CC1)(C(=O)O)C)(C)C)C(=O)Nc1c(cccc1)O
Calculated Properties
JChem
Acid pKa
4.1456466
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.5716804
LogD (pH = 7.4)
-0.14495587
Log P
2.9421494
Molar Refractivity
79.2677
Polarizability
30.353947
Polar Surface Area
86.63
Rotatable Bonds
3
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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