Molecule

ID:51350

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h3-8H,2H2,1H3/b6-5+
InChIKey
PIEQSBWGIODYPE-AATRIKPKSA-N
Canonic Smiles
CCOC(=O)/C=C/c1cccnc1
Isomeric Smiles
C(=C\c1cnccc1)/C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.579887
LogD (pH = 7.4)
1.653404
Log P
1.6544492
Molar Refractivity
50.4207
Polarizability
19.23063
Polar Surface Area
39.19
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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