Molecule

ID:1305

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
InChIKey
WGTASENVNYJZBK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(N)C)cc(c1OC)OC
Isomeric Smiles
O(c1cc(CC(N)C)cc(OC)c1OC)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6872213
LogD (pH = 7.4)
-1.1313206
Log P
1.3312367
Molar Refractivity
63.0948
Polarizability
24.855701
Polar Surface Area
53.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.54
LOG S
-2.67
Solubility (Water)
4.79e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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