Molecule

ID:41373

General Information
Structure
Molecular Formula
C₉H₁₁Cl₂NO₂
Molecular Mass
236.09514
Exact Mass
235.01668396
Charge
0
InChI
InChI=1S/C9H11Cl2NO2/c1-13-2-3-14-9-5-8(12)6(10)4-7(9)11/h4-5H,2-3,12H2,1H3
InChIKey
LAYJEYSKRYZVSU-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cc(N)c(cc1Cl)Cl
Isomeric Smiles
c1c(c(cc(c1Cl)OCCOC)N)Cl
Calculated Properties
JChem
Acid pKa
19.9548
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.147677
LogD (pH = 7.4)
2.1477613
Log P
2.1477625
Molar Refractivity
57.8747
Polarizability
22.19266
Polar Surface Area
44.48
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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