Molecule

ID:44650

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄
Molecular Mass
185.17724
Exact Mass
185.06880784
Charge
0
InChI
InChI=1S/C8H9NO3.H2O/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5,9H2,(H,10,11);1H2
InChIKey
XCUFHVPQHNBKTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)N.O
Isomeric Smiles
C(=O)(COc1ccc(N)cc1)O.O
Calculated Properties
JChem
Acid pKa
3.6753325
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1772933
LogD (pH = 7.4)
-2.709922
Log P
-0.74876136
Molar Refractivity
43.3062
Polarizability
16.3818
Polar Surface Area
72.55
Rotatable Bonds
3
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