Molecule

ID:23171

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-10-4-5-11(2)16(8-10)22-12(3)17(21)20-13-6-7-14(18)15(19)9-13/h4-9,12H,19H2,1-3H3,(H,20,21)
InChIKey
IXYXDBMGFARHCG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1cc(C)ccc1C)C)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1c(ccc(c1)C)C)C
Calculated Properties
JChem
Acid pKa
12.690827
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.098259
LogD (pH = 7.4)
4.0985794
Log P
4.0985856
Molar Refractivity
90.9646
Polarizability
33.856876
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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