Molecule

ID:104597

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
InChIKey
IDLSITKDRVDKRV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CCNC(C(c1ccc(cc1)O)O)C.Cl
Isomeric Smiles
Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
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
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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