Molecule

ID:36827

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
InChIKey
QNLTWNKEBOCLPE-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccccc1Cl
Isomeric Smiles
c1ccc(c(c1)Cl)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.041115
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7650534
LogD (pH = 7.4)
1.755376
Log P
1.7651782
Molar Refractivity
51.0492
Polarizability
18.80826
Polar Surface Area
52.89
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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