Molecule

ID:22756

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10-3-6-13(18)9-15(10)19-16(20)11(2)21-14-7-4-12(17)5-8-14/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKey
VXVFRQHXAALKOU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)Cl)C)Nc1cc(N)ccc1C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(Oc1ccc(Cl)cc1)C
Calculated Properties
JChem
Acid pKa
12.7783375
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5613146
LogD (pH = 7.4)
3.5848536
Log P
3.585164
Molar Refractivity
85.9234
Polarizability
32.086304
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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