Molecule

ID:85321

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,1-2H3
InChIKey
ICLKPHVGBPBMKS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C)c(cc1Cl)C
Isomeric Smiles
[N+](=O)(c1cc(c(cc1Cl)C)C)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5441175
LogD (pH = 7.4)
3.5441175
Log P
3.5441175
Molar Refractivity
48.2699
Polarizability
17.667923
Polar Surface Area
45.82
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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