Molecule

ID:33263

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-6-2-3-8-7(4-6)11-9(5-10)12-8/h2-4H,5H2,1H3
InChIKey
HLMSMIKJAZQYJS-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(o1)ccc(c2)C
Isomeric Smiles
n1c(oc2c1cc(cc2)C)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4936943
LogD (pH = 7.4)
2.4936953
Log P
2.4936953
Molar Refractivity
46.9582
Polarizability
19.241205
Polar Surface Area
26.03
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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