Molecule

ID:57338

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
IZJIRCVZHFGXPI-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1)NC(=O)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1cc(ccc1)CC
Calculated Properties
JChem
Acid pKa
4.2380056
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.71102446
LogD (pH = 7.4)
-1.0134312
Log P
1.993809
Molar Refractivity
61.4565
Polarizability
23.023785
Polar Surface Area
66.4
Rotatable Bonds
5
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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