Molecule

ID:77519

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₂
Molecular Mass
263.6797
Exact Mass
263.04615426
Charge
0
InChI
InChI=1S/C12H10ClN3O2/c13-10-6-7-11(16-15-10)14-12(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,16,17)
InChIKey
WVOUUBWHJAPMEE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(nn1)Cl)OCc1ccccc1
Isomeric Smiles
n1nc(ccc1Cl)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.563564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7759573
LogD (pH = 7.4)
2.7759547
Log P
2.7759573
Molar Refractivity
71.0432
Polarizability
25.70501
Polar Surface Area
64.11
Rotatable Bonds
4
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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