Molecule

ID:70414

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3
InChIKey
STYWLPMGYBPSRJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnccc1Cl
Isomeric Smiles
C(=O)(c1c(ccnc1)Cl)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7194761
LogD (pH = 7.4)
1.7198976
Log P
1.719903
Molar Refractivity
45.4798
Polarizability
17.642944
Polar Surface Area
39.19
Rotatable Bonds
3
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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