Molecule

ID:33505

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O
Molecular Mass
195.60574
Exact Mass
195.01993951
Charge
0
InChI
InChI=1S/C8H6ClN3O/c1-5-11-8(13-12-5)6-2-3-7(9)10-4-6/h2-4H,1H3
InChIKey
ZEDUANSVWZDGHK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1onc(n1)C
Isomeric Smiles
n1c(onc1C)c1cnc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9807992
LogD (pH = 7.4)
1.9808
Log P
1.9808
Molar Refractivity
60.1093
Polarizability
18.570295
Polar Surface Area
51.81
Rotatable Bonds
1
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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