Molecule

ID:45421

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c13-10-2-1-9(7-11(10)14)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,14H2,(H,15,16)
InChIKey
ZXPQMZJGEVIMCT-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCOCC1)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C1CCOCC1
Calculated Properties
JChem
Acid pKa
13.9165945
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4066874
LogD (pH = 7.4)
1.4070756
Log P
1.4070807
Molar Refractivity
69.1769
Polarizability
25.58074
Polar Surface Area
64.35
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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