Molecule

ID:104310

General Information
Structure
Molecular Formula
C₁₁H₁₈ClNO₃
Molecular Mass
247.71852
Exact Mass
247.09752112
Charge
0
InChI
InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H
InChIKey
YGRFXPCHZBRUKP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(C(N)C)O)OC.Cl
Isomeric Smiles
Cl.COc1ccc(OC)c(c1)C(O)C(C)N
Calculated Properties
Provided by Enamine
CLogP
0.59
H Donor
2
Polar Surface Area
64.71
Rotatable Bonds
4
JChem
Polar Surface Area
64.71
H Donor
2
H Acceptors
4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Log P
0.57
LogD (pH = 5.5)
-2.29
LogD (pH = 7.4)
-0.86
Acid pKa
13.60
Molar Refractivity
57.84
Polarizability
22.97
LOG S
-1.41
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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