Molecule

ID:36953

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)3-2-4(7-6-3)8(10)11/h2H,1H3,(H,6,7)
InChIKey
OTINMTPELZSAPX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(n[nH]1)C(=O)OC
Isomeric Smiles
[nH]1nc(cc1[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
Acid pKa
8.536327
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.73496014
LogD (pH = 7.4)
0.70550114
Log P
0.7353496
Molar Refractivity
38.2822
Polarizability
13.751789
Polar Surface Area
98.12
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