Molecule
ID:31897
General Information
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-3-13(8-7-12(14)15)10-5-4-6-11(9-10)16-2/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
InChIKey
HRTTZDJOYAFHGI-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cccc(c1)OC)CCC(=O)O
Isomeric Smiles
C(C(=O)O)CN(c1cc(OC)ccc1)CC
Calculated Properties
JChem
Acid pKa
3.493073
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.93925315
LogD (pH = 7.4)
-0.77382267
Log P
1.4493548
Molar Refractivity
62.4824
Polarizability
23.713604
Polar Surface Area
49.77
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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