Molecule

ID:24321

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-3-14-10-8(7-11-12)5-4-6-9(10)13-2/h4-7,12H,3H2,1-2H3/b11-7+
InChIKey
FXUOZUMZNHTMTJ-YRNVUSSQSA-N
Canonic Smiles
CCOc1c(/C=N/O)cccc1OC
Isomeric Smiles
c1(c(/C=N/O)cccc1OC)OCC
Calculated Properties
JChem
Acid pKa
7.3229613
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7301152
LogD (pH = 7.4)
1.3976113
Log P
1.7366934
Molar Refractivity
54.1387
Polarizability
20.465761
Polar Surface Area
51.05
Rotatable Bonds
4
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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