Molecule

ID:42097

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO₃
Molecular Mass
250.07866
Exact Mass
248.99594851
Charge
0
InChI
InChI=1S/C9H9Cl2NO3/c1-2-14-9(13)15-8-4-7(12)5(10)3-6(8)11/h3-4H,2,12H2,1H3
InChIKey
IOPQPZVRZMXDDQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Oc1cc(N)c(cc1Cl)Cl
Isomeric Smiles
c1(cc(c(cc1Cl)Cl)N)OC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.709074
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9357255
LogD (pH = 7.4)
2.9357688
Log P
2.9357693
Molar Refractivity
57.8726
Polarizability
22.341953
Polar Surface Area
61.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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