Molecule

ID:26665

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O
Molecular Mass
195.60574
Exact Mass
195.01993951
Charge
0
InChI
InChI=1S/C8H6ClN3O/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
VVKFAXPORKOLTL-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccccc1Cl
Isomeric Smiles
c1(oc(nn1)N)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
12.7098255
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4388244
LogD (pH = 7.4)
1.4388225
Log P
1.4388245
Molar Refractivity
61.0637
Polarizability
18.77532
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation