Molecule

ID:42462

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₃
Molecular Mass
219.66536
Exact Mass
219.06622099
Charge
0
InChI
InChI=1S/C9H13NO3.ClH/c1-11-6-4-7(12-2)9(10)8(5-6)13-3;/h4-5H,10H2,1-3H3;1H
InChIKey
GRHAUEFIQOUKAY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(c(c1)OC)N.Cl
Isomeric Smiles
c1(c(cc(cc1OC)OC)OC)N.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5153978
LogD (pH = 7.4)
0.66894543
Log P
0.6713061
Molar Refractivity
50.148
Polarizability
19.03961
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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