Molecule

ID:44910

General Information
Structure
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H14ClNO2/c1-4-5-8-6-7-13-10(12)9(8)11(14-2)15-3/h4,6-7,11H,1,5H2,2-3H3
InChIKey
ACMZFZNXZXPSLQ-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccnc(c1C(OC)OC)Cl
Isomeric Smiles
c1cnc(c(c1CC=C)C(OC)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.83304
LogD (pH = 7.4)
2.8330452
Log P
2.8330452
Molar Refractivity
61.4027
Polarizability
23.5591
Polar Surface Area
31.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation