Molecule

ID:43584

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
InChIKey
RTDDSWLIZLMORY-UHFFFAOYSA-N
Canonic Smiles
O=C1NCc2c1cccc2[N+](=O)[O-]
Isomeric Smiles
c1(cccc2c1CNC2=O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.8285475
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7387734
LogD (pH = 7.4)
0.7387576
Log P
0.73877364
Molar Refractivity
44.9082
Polarizability
16.230434
Polar Surface Area
72.24
Rotatable Bonds
1
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