Molecule

ID:19212

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-7(6-11)12-9-5-3-2-4-8(9)10/h2-5,7H,6,11H2,1H3
InChIKey
JXMKQIVAKQTVJV-UHFFFAOYSA-N
Canonic Smiles
NCC(Oc1ccccc1Cl)C
Isomeric Smiles
c1(OC(CN)C)c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.92893636
LogD (pH = 7.4)
0.14183974
Log P
2.0392106
Molar Refractivity
49.6946
Polarizability
19.93691
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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