Molecule

ID:45115

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O₂
Molecular Mass
211.60514
Exact Mass
211.01485413
Charge
0
InChI
InChI=1S/C8H6ClN3O2/c1-11-8-5(4-10)6(9)2-3-7(8)12(13)14/h2-3,11H,1H3
InChIKey
MFDSRVMMEBXMHC-UHFFFAOYSA-N
Canonic Smiles
CNc1c(ccc(c1C#N)Cl)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])c(c(C#N)c(cc1)Cl)NC
Calculated Properties
JChem
Acid pKa
13.104067
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.496149
LogD (pH = 7.4)
2.496148
Log P
2.496149
Molar Refractivity
54.1029
Polarizability
19.01738
Polar Surface Area
81.64
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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