Molecule

ID:71498

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
IOPDCIWZBHGMOA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)C)C)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1cc(c(C)cc1)C
Calculated Properties
JChem
Acid pKa
4.274722
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8144218
LogD (pH = 7.4)
-0.91858995
Log P
2.0626616
Molar Refractivity
61.8967
Polarizability
22.94907
Polar Surface Area
66.4
Rotatable Bonds
4
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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