Molecule
ID:43069
General Information
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
InChIKey
BEBBWTPLBRZIOF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cn1)Cl
Isomeric Smiles
n1c(C(=O)OCC)ccc(c1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.905751
LogD (pH = 7.4)
1.9057533
Log P
1.9057533
Molar Refractivity
45.1078
Polarizability
17.644873
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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