Molecule

ID:85618

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3
InChIKey
RIOMUJXIGYZENC-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)N1N=C(CC1=O)C
Isomeric Smiles
N1(c2cccc(c2)Cl)C(=O)CC(=N1)C
Calculated Properties
JChem
Acid pKa
13.444028
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1307454
LogD (pH = 7.4)
2.130745
Log P
2.1307454
Molar Refractivity
54.2973
Polarizability
20.769958
Polar Surface Area
32.67
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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