Molecule

ID:65618

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClIN₂O
Molecular Mass
338.57255
Exact Mass
337.96828869
Charge
0
InChI
InChI=1S/C10H12ClIN2O/c1-10(2,3)9(15)14-7-5-4-6(12)8(11)13-7/h4-5H,1-3H3,(H,13,14,15)
InChIKey
IOESIFMWDWDCBU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(c(n1)Cl)I
Isomeric Smiles
c1(c(nc(cc1)NC(=O)C(C)(C)C)Cl)I
Calculated Properties
JChem
Acid pKa
11.905758
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.140444
LogD (pH = 7.4)
4.1404314
Log P
4.1404443
Molar Refractivity
72.0086
Polarizability
27.065203
Polar Surface Area
41.99
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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