Molecule

ID:1249

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3
InChIKey
YQYUWUKDEVZFDB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(N)C)cc2c1OCO2
Isomeric Smiles
O1c2cc(CC(N)C)cc(OC)c2OC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7484035
LogD (pH = 7.4)
-1.1874633
Log P
1.2698127
Molar Refractivity
55.9353
Polarizability
22.289127
Polar Surface Area
53.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.07
LOG S
-1.89
Solubility (Water)
2.71e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation