Molecule

ID:85113

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClO₂
Molecular Mass
172.60886
Exact Mass
172.02910721
Charge
0
InChI
InChI=1S/C8H9ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,10,11)
InChIKey
BVPVSEUOWYGHBO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(Cl)C[C@@H]2C[C@H]1C=C2
Isomeric Smiles
[C@H]12C[C@H](C(C1)(C(=O)O)Cl)C=C2
Calculated Properties
JChem
Acid pKa
3.8509462
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.07018384
LogD (pH = 7.4)
-1.5150515
Log P
1.7231915
Molar Refractivity
42.1845
Polarizability
16.179165
Polar Surface Area
37.3
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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