Molecule

ID:45114

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O
Molecular Mass
158.58558
Exact Mass
158.02469053
Charge
0
InChI
InChI=1S/C6H7ClN2O/c1-10-6-5(7)4(8)2-3-9-6/h2-3H,1H3,(H2,8,9)
InChIKey
QYPDHIZVPNIDEZ-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1Cl)N
Isomeric Smiles
c1(c(nccc1N)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7806095
LogD (pH = 7.4)
0.9644958
Log P
0.9674784
Molar Refractivity
40.183
Polarizability
15.045526
Polar Surface Area
48.14
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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