Molecule

ID:46748

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆ClNO₃
Molecular Mass
375.88904
Exact Mass
375.16012138
Charge
0
InChI
InChI=1S/C21H25NO3.ClH/c23-21(25-16-18-5-2-1-3-6-18)19-8-10-20(11-9-19)24-14-12-17-7-4-13-22-15-17;/h1-3,5-6,8-11,17,22H,4,7,12-16H2;1H
InChIKey
FWTXGXHSAHLUMB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OCCC1CCCNC1)OCc1ccccc1.Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCC1CNCCC1)OCc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8581301
LogD (pH = 7.4)
1.2341802
Log P
4.092452
Molar Refractivity
98.7345
Polarizability
38.708103
Polar Surface Area
47.56
Rotatable Bonds
8
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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