Molecule

ID:101084

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3
InChIKey
NPNWVMBPSINFBV-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1nn(c2c1cccc2)C
Isomeric Smiles
c1(nn(c2c1cccc2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9967465
LogD (pH = 7.4)
1.9967467
Log P
1.9967467
Molar Refractivity
62.0318
Polarizability
20.162859
Polar Surface Area
34.89
Rotatable Bonds
1
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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