Molecule

ID:85310

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13)
InChIKey
OSLGKRDOEMLAJV-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)OCc1ccccc1
Isomeric Smiles
O=C(OCc1ccccc1)NCC=C
Calculated Properties
JChem
Acid pKa
14.906917
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2684019
LogD (pH = 7.4)
2.2684019
Log P
2.2684019
Molar Refractivity
54.7615
Polarizability
21.188068
Polar Surface Area
38.33
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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