Molecule

ID:73524

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H11NO.ClH/c1-7(11)9(10)8-5-3-2-4-6-8;/h2-6,9H,10H2,1H3;1H
InChIKey
PLWANCOYVAFWCA-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccccc1)C(=O)C.Cl
Isomeric Smiles
O=C(C(c1ccccc1)N)C.Cl
Calculated Properties
JChem
Acid pKa
17.524675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7938142
LogD (pH = 7.4)
0.79687756
Log P
1.1185794
Molar Refractivity
43.9124
Polarizability
17.457325
Polar Surface Area
43.09
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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