Molecule

ID:86790

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO
Molecular Mass
193.62962
Exact Mass
193.02944156
Charge
0
InChI
InChI=1S/C10H8ClNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)
InChIKey
ATCNHUNGSIYWPU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)C#C
Isomeric Smiles
N(c1cccc(c1)C#C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.28358
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8991352
LogD (pH = 7.4)
1.8991348
Log P
1.8991352
Molar Refractivity
50.8465
Polarizability
19.611725
Polar Surface Area
29.1
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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