Molecule
ID:82797
General Information
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3
InChIKey
RRFSVDKJKYCCEK-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc(c1O)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(c(ccc1)C(C)C)O)[O-]
Calculated Properties
JChem
Acid pKa
6.9573913
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8399172
LogD (pH = 7.4)
2.2887952
Log P
2.8546739
Molar Refractivity
49.5544
Polarizability
18.267418
Polar Surface Area
66.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...