Molecule

ID:134097

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂ClNO₃
Molecular Mass
393.94738
Exact Mass
393.20707157
Charge
0
InChI
InChI=1S/C22H29NO2.ClH.H2O/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;;/h2-10,17,19,22,24-25H,11-16H2,1H3;1H;1H2/t17-,22+;;/m0../s1
InChIKey
FEINQVNMUYISNW-HVDCVHHPSA-N
Canonic Smiles
C[C@H]([C@H](c1ccc(cc1)O)O)CN1CCC(CC1)Cc1ccccc1.O.Cl
Isomeric Smiles
C[C@@H](CN1CCC(CC1)Cc1ccccc1)[C@H](c1ccc(cc1)O)O.O.Cl
Calculated Properties
JChem
Acid pKa
9.111271
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8371257
LogD (pH = 7.4)
2.0728405
Log P
3.437015
Molar Refractivity
103.2125
Polarizability
40.30962
Polar Surface Area
43.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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