Molecule

ID:58266

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₅
Molecular Mass
226.1861
Exact Mass
226.05897143
Charge
0
InChI
InChI=1S/C9H10N2O5/c1-5-3-6(2)10(4-7(12)13)9(14)8(5)11(15)16/h3H,4H2,1-2H3,(H,12,13)
InChIKey
DHPOXPMQHNJROT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)cc(c(c1=O)[N+](=O)[O-])C
Isomeric Smiles
c1(c(=O)n(c(cc1C)C)CC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3758519
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1857038
LogD (pH = 7.4)
-3.4839501
Log P
-0.07505649
Molar Refractivity
55.4214
Polarizability
19.93761
Polar Surface Area
103.43
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