Molecule

ID:54585

General Information
Structure
Molecular Formula
C₈H₉Cl₂NO₂
Molecular Mass
222.06856
Exact Mass
221.00103389
Charge
0
InChI
InChI=1S/C8H9Cl2NO2/c1-12-8(13-2)6-3-5(9)4-11-7(6)10/h3-4,8H,1-2H3
InChIKey
JWEKIYARKOGXPR-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(Cl)cnc1Cl)OC
Isomeric Smiles
c1(cnc(c(c1)C(OC)OC)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.338519
LogD (pH = 7.4)
2.3385193
Log P
2.3385193
Molar Refractivity
51.9202
Polarizability
20.265173
Polar Surface Area
31.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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