Molecule

ID:10836

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃O₃
Molecular Mass
243.647
Exact Mass
243.04106888
Charge
0
InChI
InChI=1S/C9H9N3O3.ClH/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7;/h1-2,4,6H,3,10H2,(H,13,14);1H
InChIKey
YXSUJUWHMLVYGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc2c(c1)non2)N.Cl
Isomeric Smiles
c12c(non1)ccc(c2)CC(N)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
2.3645272
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8345761
LogD (pH = 7.4)
-1.8383698
Log P
-1.8345081
Molar Refractivity
51.1931
Polarizability
20.563324
Polar Surface Area
102.24
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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