Molecule

ID:17478

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c10-7-4-2-1-3-6(7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
InChIKey
AMZQOYAZUMRSPX-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1ccccc1Cl
Isomeric Smiles
c1(c2c(cccc2)Cl)nc(on1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4022697
LogD (pH = 7.4)
1.8321613
Log P
2.0116742
Molar Refractivity
64.6904
Polarizability
20.981766
Polar Surface Area
64.94
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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