Molecule

ID:43465

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O₂
Molecular Mass
187.58374
Exact Mass
187.01485413
Charge
0
InChI
InChI=1S/C6H6ClN3O2/c1-8-6-5(7)2-4(3-9-6)10(11)12/h2-3H,1H3,(H,8,9)
InChIKey
PCASSQBOCYLSTM-UHFFFAOYSA-N
Canonic Smiles
CNc1ncc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(nc1)NC)Cl)[O-]
Calculated Properties
JChem
Acid pKa
18.16731
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3668315
LogD (pH = 7.4)
1.3668379
Log P
1.3668379
Molar Refractivity
46.5379
Polarizability
16.328054
Polar Surface Area
70.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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