Molecule

ID:57641

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-9-4-1-3-8(7-9)11-6-2-5-10(11)13/h1,3-4,7,12H,2,5-6H2
InChIKey
YZVOLCQVEKXPHT-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1CCCC1=O
Isomeric Smiles
c1cc(cc(c1)N1C(=O)CCC1)O
Calculated Properties
JChem
Acid pKa
9.212285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9983762
LogD (pH = 7.4)
0.99186045
Log P
0.9984599
Molar Refractivity
48.9131
Polarizability
18.768234
Polar Surface Area
40.54
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation