Molecule

ID:64448

General Information
Structure
Molecular Formula
C₉H₇ClN₂O₂
Molecular Mass
210.61708
Exact Mass
210.01960515
Charge
0
InChI
InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-5-6(10)2-3-11-8(5)12-7/h2-4H,1H3,(H,11,12)
InChIKey
JPDTUYYBALHQGC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)nccc2Cl
Isomeric Smiles
c12c([nH]c(c1)C(=O)OC)nccc2Cl
Calculated Properties
JChem
Acid pKa
9.717493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7473149
LogD (pH = 7.4)
1.7474259
Log P
1.7493201
Molar Refractivity
51.6478
Polarizability
20.329008
Polar Surface Area
54.98
Rotatable Bonds
2
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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