Molecule
ID:124229
General Information
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-16-13(15)12-8-7-11(17-12)9-14-10-5-3-2-4-6-10/h2-8,14H,9H2,1H3
InChIKey
LLABZWGUDALVPM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(o1)CNc1ccccc1
Isomeric Smiles
c1(oc(cc1)CNc1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.518976
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.152363
LogD (pH = 7.4)
2.1541984
Log P
2.1542218
Molar Refractivity
65.1581
Polarizability
24.202652
Polar Surface Area
51.47
Rotatable Bonds
5
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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