Molecule

ID:19644

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5,11H2,1H3
InChIKey
UJEYTDFYQZDIKY-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1N)Cl
Isomeric Smiles
c1(cc(ccc1OCCC)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4656527
LogD (pH = 7.4)
2.4699683
Log P
2.4700236
Molar Refractivity
51.299
Polarizability
19.531519
Polar Surface Area
35.25
Rotatable Bonds
3
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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