Molecule

ID:101576

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)
InChIKey
ROMPPAWVATWIKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(noc1CCCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.275036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8909318
LogD (pH = 7.4)
0.14161816
Log P
3.1391602
Molar Refractivity
76.825
Polarizability
25.53679
Polar Surface Area
76.22
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