Molecule

ID:33085

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₄O
Molecular Mass
208.6045
Exact Mass
208.01518848
Charge
0
InChI
InChI=1S/C8H5ClN4O/c9-5-1-2-6-7(3-5)14-8(12-6)4-11-13-10/h1-3H,4H2
InChIKey
WLKVUNUNCAIPFL-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1nc2c(o1)cc(cc2)Cl
Isomeric Smiles
c1c(cc2c(c1)nc(o2)CN=[N+]=[N-])Cl
Calculated Properties
JChem
Acid pKa
4.6543226
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9520111
LogD (pH = 7.4)
1.9362593
Log P
2.0500712
Molar Refractivity
49.9633
Polarizability
19.836819
Polar Surface Area
55.46
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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