Molecule
ID:75855
General Information
Molecular Formula
C₁₁H₇ClN₂O
Molecular Mass
218.63908
Exact Mass
218.02469053
Charge
0
InChI
InChI=1S/C11H7ClN2O/c12-10(15)8-2-4-9(5-3-8)11-13-6-1-7-14-11/h1-7H
InChIKey
AQFRTZZTRGGBKO-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc(cc1)c1ncccn1
Isomeric Smiles
n1cccnc1c1ccc(cc1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.480774
LogD (pH = 7.4)
2.4808278
Log P
2.4808285
Molar Refractivity
69.2481
Polarizability
22.558327
Polar Surface Area
42.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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