Molecule
ID:68072
General Information
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H/t9-;/m0./s1
InChIKey
FXHCFPUEIDRTMR-FVGYRXGTSA-N
Canonic Smiles
OC(=O)[C@H]1NCc2c(C1)cccc2.Cl
Isomeric Smiles
C1N[C@@H](Cc2ccccc12)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.8478861
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2092154
LogD (pH = 7.4)
-1.213396
Log P
-1.2092786
Molar Refractivity
48.4455
Polarizability
18.996552
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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