Molecule

ID:131837

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey
IDGQXGPQOGUGIX-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)COCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COCC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.2608705
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5190431
LogD (pH = 7.4)
-1.5338768
Log P
-1.5193233
Molar Refractivity
51.4048
Polarizability
20.429953
Polar Surface Area
72.55
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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