Molecule

ID:39656

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₅
Molecular Mass
225.19804
Exact Mass
225.06372246
Charge
0
InChI
InChI=1S/C10H11NO5/c12-6-4-7(10(14)15)11(5-6)9(13)8-2-1-3-16-8/h1-3,6-7,12H,4-5H2,(H,14,15)
InChIKey
YYSZYHSKHCOUJN-UHFFFAOYSA-N
Canonic Smiles
OC1CN(C(C1)C(=O)O)C(=O)c1ccco1
Isomeric Smiles
N1(C(=O)c2occc2)C(C(=O)O)CC(C1)O
Calculated Properties
JChem
Acid pKa
3.5437002
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6701
LogD (pH = 7.4)
-4.082344
Log P
-0.7204757
Molar Refractivity
52.0095
Polarizability
19.869104
Polar Surface Area
90.98
Rotatable Bonds
2
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