Molecule

ID:55037

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H11NO3.ClH/c10-3-4-11-7-1-2-8-9(5-7)13-6-12-8;/h1-2,5H,3-4,6,10H2;1H
InChIKey
QQHNAJVUAHIOLR-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc2c(c1)OCO2.Cl
Isomeric Smiles
c12cc(ccc1OCO2)OCCN.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3197737
LogD (pH = 7.4)
-1.214135
Log P
0.6418242
Molar Refractivity
46.2379
Polarizability
18.691433
Polar Surface Area
53.71
Rotatable Bonds
3
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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