Molecule

ID:47325

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀ClNO₃
Molecular Mass
333.8093
Exact Mass
333.11317119
Charge
0
InChI
InChI=1S/C18H19NO3.ClH/c20-18(21-13-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-17-10-11-19-12-17;/h1-9,17,19H,10-13H2;1H
InChIKey
ACGHNNUCKURNNE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OC1CNCC1)OCc1ccccc1.Cl
Isomeric Smiles
C(=O)(c1ccc(OC2CCNC2)cc1)OCc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.102114074
LogD (pH = 7.4)
0.40804273
Log P
3.1273232
Molar Refractivity
84.4501
Polarizability
33.177074
Polar Surface Area
47.56
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
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Molecule Details
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References
Bioactivity
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