Molecule

ID:51523

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₅
Molecular Mass
224.17022
Exact Mass
224.04332137
Charge
0
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-8-9(16-4-15-8)3-7(6)11(13)14/h2-3H,4H2,1H3,(H,10,12)
InChIKey
JVGRDSBPPKBVBI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc2OCOc2cc1[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])c(cc2c(c1)OCO2)NC(=O)C
Calculated Properties
JChem
Acid pKa
11.689397
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.77417356
LogD (pH = 7.4)
0.77415264
Log P
0.77417386
Molar Refractivity
54.0126
Polarizability
19.731905
Polar Surface Area
93.38
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