Molecule

ID:33100

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H10N2O.ClH/c1-6-2-3-8-7(4-6)11-9(5-10)12-8;/h2-4H,5,10H2,1H3;1H
InChIKey
WFHMYLZNATUEPR-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c(o1)ccc(c2)C.Cl
Isomeric Smiles
n1c(oc2c1cc(cc2)C)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7403621
LogD (pH = 7.4)
0.78315896
Log P
1.0322217
Molar Refractivity
45.5647
Polarizability
18.969704
Polar Surface Area
52.05
Rotatable Bonds
1
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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