Molecule

ID:23177

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-2-15(21-12-6-4-3-5-7-12)16(20)19-11-8-9-13(17)14(18)10-11/h3-10,15H,2,18H2,1H3,(H,19,20)
InChIKey
XTNRXSKZDJFLRR-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(c(c1)N)Cl)Oc1ccccc1
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccccc1)CC
Calculated Properties
JChem
Acid pKa
12.589733
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5939105
LogD (pH = 7.4)
3.5942578
Log P
3.5942652
Molar Refractivity
85.4062
Polarizability
32.16982
Polar Surface Area
64.35
Rotatable Bonds
5
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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