Molecule

ID:30182

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO₃
Molecular Mass
307.77202
Exact Mass
307.09752112
Charge
0
InChI
InChI=1S/C16H17NO3.ClH/c1-18-14-5-3-2-4-13(14)10-17-9-12-6-7-15-16(8-12)20-11-19-15;/h2-8,17H,9-11H2,1H3;1H
InChIKey
XRMGYPKSMQYOHW-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1CNCc1ccc2c(c1)OCO2.Cl
Isomeric Smiles
c12c(OCO1)ccc(c2)CNCc1c(OC)cccc1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.06694093
LogD (pH = 7.4)
1.78649
Log P
2.7216299
Molar Refractivity
76.1487
Polarizability
30.105284
Polar Surface Area
39.72
Rotatable Bonds
5
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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