Molecule

ID:73068

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂ClNO₃
Molecular Mass
323.81448
Exact Mass
323.12882125
Charge
0
InChI
InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m1./s1
InChIKey
IDLSITKDRVDKRV-JSUROZADSA-N
Canonic Smiles
Oc1ccc(cc1)CCN[C@@H]([C@H](c1ccc(cc1)O)O)C.Cl
Isomeric Smiles
c1c(ccc(c1)[C@@H]([C@H](NCCc1ccc(cc1)O)C)O)O.Cl
Calculated Properties
JChem
Acid pKa
9.154391
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.4678472
LogD (pH = 7.4)
0.5068871
Log P
1.8155849
Molar Refractivity
83.0167
Polarizability
32.40149
Polar Surface Area
72.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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