Molecule

ID:11099

General Information
Structure
Molecular Formula
C₁₆H₁₈ClNO₃
Molecular Mass
307.77202
Exact Mass
307.09752112
Charge
0
InChI
InChI=1S/C16H17NO3.ClH/c1-18-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)20-11-19-15;/h2-8,17H,9-11H2,1H3;1H
InChIKey
GUWNFTMHCOAZTD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCc1ccc2c(c1)OCO2.Cl
Isomeric Smiles
c12c(OCO1)ccc(c2)CNCc1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.23143746
LogD (pH = 7.4)
1.3430307
Log P
2.7216299
Molar Refractivity
76.1487
Polarizability
30.10504
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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