Molecule

ID:106109

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)/t9-/m0/s1
InChIKey
IDGQXGPQOGUGIX-VIFPVBQESA-N
Canonic Smiles
N[C@H](C(=O)O)COCc1ccccc1
Isomeric Smiles
N[C@@H](COCc1ccccc1)C(=O)O
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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