Molecule

ID:51292

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₄
Molecular Mass
221.63818
Exact Mass
221.04548555
Charge
0
InChI
InChI=1S/C8H9NO3.ClH.H2O/c10-8(11)6-12-5-7-1-3-9-4-2-7;;/h1-4H,5-6H2,(H,10,11);1H;1H2
InChIKey
SZFSJJROWPXBPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1ccncc1.O.Cl
Isomeric Smiles
C(=O)(O)COCc1ccncc1.Cl.O
Calculated Properties
JChem
Acid pKa
3.3444393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5844257
LogD (pH = 7.4)
-3.0959284
Log P
-0.99061686
Molar Refractivity
41.5528
Polarizability
16.20512
Polar Surface Area
59.42
Rotatable Bonds
4
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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