Molecule

ID:101474

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClO₂
Molecular Mass
158.58228
Exact Mass
158.01345714
Charge
0
InChI
InChI=1S/C7H7ClO2/c1-4-3-10-5(2)6(4)7(8)9/h3H,1-2H3
InChIKey
NOEQXZGBSMGWCT-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1c(C)coc1C
Isomeric Smiles
c1(c(occ1C)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0173867
LogD (pH = 7.4)
2.0173867
Log P
2.0173867
Molar Refractivity
39.877
Polarizability
14.557841
Polar Surface Area
30.21
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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