Molecule

ID:124237

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-13-9-5-3-4-8(6-9)11-7-10(12)14-2/h3-6,11H,7H2,1-2H3
InChIKey
KCMZCXBDVCGYMS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CNc1cccc(c1)OC
Isomeric Smiles
C(=O)(CNc1cc(OC)ccc1)OC
Calculated Properties
JChem
Acid pKa
15.666904
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91217875
LogD (pH = 7.4)
0.9122294
Log P
0.91223
Molar Refractivity
53.5687
Polarizability
20.29043
Polar Surface Area
47.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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