Molecule

ID:90808

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀Cl₂N₂O
Molecular Mass
209.0731
Exact Mass
208.01701831
Charge
0
InChI
InChI=1S/C7H9ClN2O.ClH/c1-11-6-2-5(3-9)4-10-7(6)8;/h2,4H,3,9H2,1H3;1H
InChIKey
HGOUTJUWMYJYFW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)cnc1Cl.Cl
Isomeric Smiles
n1c(c(cc(c1)CN)OC)Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3731
LogD (pH = 7.4)
-1.10669
Log P
0.5478924
Molar Refractivity
44.7038
Polarizability
17.281624
Polar Surface Area
48.14
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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