Molecule

ID:85114

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClO₂
Molecular Mass
174.62474
Exact Mass
174.04475727
Charge
0
InChI
InChI=1S/C8H11ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4H2,(H,10,11)/t5?,6?,8-/m1/s1
InChIKey
JUHQQBWZIAUSDN-NPWHJSNTSA-N
Canonic Smiles
OC(=O)[C@@]1(Cl)C[C@H]2C[C@@H]1CC2
Isomeric Smiles
[C@@H]12C[C@@H]([C@](C1)(C(=O)O)Cl)CC2
Calculated Properties
JChem
Acid pKa
3.934975
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5131103
LogD (pH = 7.4)
-1.110058
Log P
2.085113
Molar Refractivity
41.0679
Polarizability
16.430258
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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