Molecule

ID:41278

General Information
Structure
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2
InChIKey
CAHIFLPAMJOAGI-UHFFFAOYSA-N
Canonic Smiles
OCc1nnn(c1)c1ccc(cc1)Cl
Isomeric Smiles
n1n(cc(n1)CO)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.866647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5963546
LogD (pH = 7.4)
1.5963551
Log P
1.5963553
Molar Refractivity
53.8752
Polarizability
20.857924
Polar Surface Area
50.94
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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