Molecule

ID:81940

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO
Molecular Mass
183.6348
Exact Mass
183.04509163
Charge
0
InChI
InChI=1S/C9H9NO.ClH/c1-8(11)4-5-9-3-2-6-10-7-9;/h2-7H,1H3;1H
InChIKey
PXUQUQCLAVQBJF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C=C/c1ccc[nH+]c1.[Cl-]
Isomeric Smiles
[nH+]1cc(ccc1)/C=C/C(=O)C.[Cl-]
Calculated Properties
JChem
Acid pKa
19.675451
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.169982
LogD (pH = 7.4)
1.2469395
Log P
1.2480394
Molar Refractivity
45.7128
Polarizability
16.938202
Polar Surface Area
31.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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