Molecule

ID:120252

General Information
Structure
Molecular Formula
C₁₂H₂₀ClNO₂
Molecular Mass
245.7457
Exact Mass
245.11825657
Charge
0
InChI
InChI=1S/C12H19NO2.ClH/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4;/h5-8,12H,13H2,1-4H3;1H
InChIKey
ZVNASAGNUAIMDR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(C(C)C)N.Cl
Isomeric Smiles
c1(cc(c(cc1)OC)OC)C(N)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.91966414
LogD (pH = 7.4)
-0.18021625
Log P
2.0877419
Molar Refractivity
60.8722
Polarizability
24.255775
Polar Surface Area
44.48
Rotatable Bonds
4
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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