Molecule

ID:113944

General Information
Structure
MolImage
Molecular Formula
C₄H₃ClN₄O₂
Molecular Mass
174.54522
Exact Mass
173.99445304
Charge
0
InChI
InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)
InChIKey
RZGOEIWDMVQJBQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)N)[N+](=O)[O-]
Isomeric Smiles
n1c(c([N+](=O)[O-])cnc1Cl)N
Calculated Properties
JChem
Acid pKa
14.735735
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3138015
LogD (pH = 7.4)
1.3138015
Log P
1.3138015
Molar Refractivity
39.5553
Polarizability
13.835423
Polar Surface Area
94.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...