Molecule

ID:23161

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10-4-3-5-13(8-10)21-11(2)16(20)19-12-6-7-14(17)15(18)9-12/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKey
MRJYSYSOPKAATK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1cccc(c1)C)C)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1cc(ccc1)C)C
Calculated Properties
JChem
Acid pKa
12.690914
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5848277
LogD (pH = 7.4)
3.5851576
Log P
3.585164
Molar Refractivity
85.9234
Polarizability
32.09374
Polar Surface Area
64.35
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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