Molecule

ID:45292

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-2-3-10-6-9(7-12-8-13)4-5-11(10)14/h2,4-6,8,14H,1,3,7H2,(H,12,13)
InChIKey
HBCUCOHRNPBGGM-UHFFFAOYSA-N
Canonic Smiles
C=CCc1cc(CNC=O)ccc1O
Isomeric Smiles
c1(c(ccc(c1)CNC=O)O)CC=C
Calculated Properties
JChem
Acid pKa
9.286461
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6640968
LogD (pH = 7.4)
1.6585971
Log P
1.6641675
Molar Refractivity
55.7529
Polarizability
21.097715
Polar Surface Area
49.33
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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