Molecule

ID:46749

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆ClNO₃
Molecular Mass
375.88904
Exact Mass
375.16012138
Charge
0
InChI
InChI=1S/C21H25NO3.ClH/c23-21(25-16-17-6-2-1-3-7-17)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-22-19;/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2;1H
InChIKey
RRGHSGZNROPTGK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OCCC1CCCCN1)OCc1ccccc1.Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCC1NCCCC1)OCc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9236794
LogD (pH = 7.4)
1.516582
Log P
4.1492143
Molar Refractivity
98.5611
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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