Molecule

ID:76162

General Information
Structure
Molecular Formula
C₈H₉ClN₂O₃
Molecular Mass
216.62166
Exact Mass
216.03016984
Charge
0
InChI
InChI=1S/C8H9ClN2O3/c1-3-14-8(13)6-5(4-12)7(9)11(2)10-6/h4H,3H2,1-2H3
InChIKey
QEPOBLYUNYIKSX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c(c1C=O)Cl)C
Isomeric Smiles
n1c(C(=O)OCC)c(c(n1C)Cl)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.97879875
LogD (pH = 7.4)
0.9787988
Log P
0.9787988
Molar Refractivity
62.7532
Polarizability
19.175741
Polar Surface Area
61.19
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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