Molecule

ID:34772

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-9-4-2-1-3-8(9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKey
JTBDEWHKDWCHEC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Cl)Cn1cncn1
Isomeric Smiles
n1cnn(CC(=O)c2c(Cl)cccc2)c1
Calculated Properties
JChem
Acid pKa
14.128215
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5506444
LogD (pH = 7.4)
1.5508505
Log P
1.5508533
Molar Refractivity
68.842
Polarizability
21.50461
Polar Surface Area
47.78
Rotatable Bonds
3
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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