Molecule

ID:41436

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H11ClN2O/c1-8(2,3)12-7-5-4-6(9)10-11-7/h4-5H,1-3H3
InChIKey
HKZAMDDJDQKSSI-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(nn1)Cl)(C)C
Isomeric Smiles
n1nc(Cl)ccc1OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0907712
LogD (pH = 7.4)
2.0907712
Log P
2.0907712
Molar Refractivity
50.2128
Polarizability
18.56634
Polar Surface Area
35.01
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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