Molecule

ID:51349

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)7-6-9-5-3-4-8-11-9/h3-8H,2H2,1H3/b7-6+
InChIKey
KLWMOCBNXFKZOS-VOTSOKGWSA-N
Canonic Smiles
CCOC(=O)/C=C/c1ccccn1
Isomeric Smiles
C(=C\c1ncccc1)/C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8545352
LogD (pH = 7.4)
1.8876698
Log P
1.8881103
Molar Refractivity
49.9736
Polarizability
19.232962
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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