Molecule

ID:18164

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c12-7-11(16)14-9-1-3-10(4-2-9)15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)
InChIKey
KVGHXSYDURVJCA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)n1cncc1
Isomeric Smiles
n1(cncc1)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
14.708761
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.53646725
LogD (pH = 7.4)
1.1395246
Log P
1.1775
Molar Refractivity
73.6226
Polarizability
24.11842
Polar Surface Area
46.92
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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