Molecule

ID:66795

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂ClNO₃
Molecular Mass
169.60668
Exact Mass
169.05057093
Charge
0
InChI
InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)2-5(8)9;/h3-4,7H,2,6H2,1H3,(H,8,9);1H/t3-,4-;/m1./s1
InChIKey
XFOXVGBKIZQZCB-VKKIDBQXSA-N
Canonic Smiles
OC(=O)C[C@H]([C@H](O)C)N.Cl
Isomeric Smiles
C(=O)(C[C@H]([C@@H](C)O)N)O.Cl
Calculated Properties
JChem
Acid pKa
3.9564211
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.3968127
LogD (pH = 7.4)
-3.387865
Log P
-3.3874097
Molar Refractivity
31.0841
Polarizability
12.682326
Polar Surface Area
83.55
Rotatable Bonds
3
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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