Molecule

ID:92995

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-13-8-3-4-9-7(6-8)2-5-10(12)11-9/h3-4,6H,2,5H2,1H3,(H,11,12)
InChIKey
XHKXYVRULOMTOW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCC(=O)N2
Isomeric Smiles
N1c2ccc(cc2CCC1=O)OC
Calculated Properties
JChem
Acid pKa
14.425227
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3589476
LogD (pH = 7.4)
1.3589475
Log P
1.3589476
Molar Refractivity
50.6491
Polarizability
18.83649
Polar Surface Area
38.33
Rotatable Bonds
1
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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