Molecule

ID:18408

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c10-9-4-2-1-3-8(9)7-11-5-6-12/h1-4,11-12H,5-7H2
InChIKey
SBTVFWBGEIPFDO-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ccccc1Cl
Isomeric Smiles
c1(c(Cl)cccc1)CNCCO
Calculated Properties
JChem
Acid pKa
15.6016245
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2851373
LogD (pH = 7.4)
0.415825
Log P
1.4455373
Molar Refractivity
50.4031
Polarizability
19.860065
Polar Surface Area
32.26
Rotatable Bonds
4
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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