Molecule

ID:21094

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄Cl₂N₂O
Molecular Mass
237.12626
Exact Mass
236.04831844
Charge
0
InChI
InChI=1S/C9H12N2O.2ClH/c1-2-8(6-10-4-1)12-9-3-5-11-7-9;;/h1-2,4,6,9,11H,3,5,7H2;2*1H
InChIKey
XSMRBFRKYHCOKP-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)Oc1cccnc1.Cl.Cl
Isomeric Smiles
N1CCC(Oc2cnccc2)C1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1051915
LogD (pH = 7.4)
-2.5285418
Log P
0.18170057
Molar Refractivity
45.6553
Polarizability
18.268562
Polar Surface Area
34.15
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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