Molecule

ID:85993

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey
BGEZBXFEROYDPF-UHFFFAOYSA-N
Canonic Smiles
N#CCCOc1ccc(cc1)Cl
Isomeric Smiles
N#CCCOc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1925642
LogD (pH = 7.4)
2.1925642
Log P
2.1925642
Molar Refractivity
47.0893
Polarizability
18.24293
Polar Surface Area
33.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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