Molecule

ID:24778

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO
Molecular Mass
183.6348
Exact Mass
183.04509163
Charge
0
InChI
InChI=1S/C9H9NO.ClH/c10-8-5-9(11)7-4-2-1-3-6(7)8;/h1-4,8H,5,10H2;1H
InChIKey
XPLMUHLYLOBJST-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(c2c1cccc2)N.Cl
Isomeric Smiles
C1(=O)c2c(C(C1)N)cccc2.Cl
Calculated Properties
JChem
Acid pKa
15.150697
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.232428
LogD (pH = 7.4)
-0.87558985
Log P
0.6547706
Molar Refractivity
42.7447
Polarizability
16.699793
Polar Surface Area
43.09
Rotatable Bonds
0
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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