Molecule

ID:65602

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClIN₂O₂
Molecular Mass
354.57195
Exact Mass
353.96320331
Charge
0
InChI
InChI=1S/C10H12ClIN2O2/c1-10(2,3)9(16)14-7-5(15)4-6(12)13-8(7)11/h4H,1-3H3,(H,13,15)(H,14,16)
InChIKey
WNCSGUAFIACQEZ-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(O)c(c(n1)Cl)NC(=O)C(C)(C)C
Isomeric Smiles
c1c(nc(c(c1O)NC(=O)C(C)(C)C)Cl)I
Calculated Properties
JChem
Acid pKa
8.140091
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2740366
LogD (pH = 7.4)
3.2041109
Log P
3.275009
Molar Refractivity
73.3841
Polarizability
27.83671
Polar Surface Area
62.22
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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