Molecule

ID:79031

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3
InChIKey
MWZPENIJLUWBSY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
O=C(C(Cc1ccc(cc1)O)N)OC
Calculated Properties
JChem
Acid pKa
9.505287
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.57257354
LogD (pH = 7.4)
0.77382225
Log P
0.9199438
Molar Refractivity
51.8663
Polarizability
20.595379
Polar Surface Area
72.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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