Molecule

ID:30686

General Information
Structure
Molecular Formula
C₈H₁₁ClN₂O₃
Molecular Mass
218.63754
Exact Mass
218.0458199
Charge
0
InChI
InChI=1S/C8H10N2O3.ClH/c1-5-3-6(2)10(4-7(11)12)8(13)9-5;/h3H,4H2,1-2H3,(H,11,12);1H
InChIKey
RBQZRNSVTXATNR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(=O)n1CC(=O)O.Cl
Isomeric Smiles
c1(=O)n(c(cc(n1)C)C)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7864885
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2018478
LogD (pH = 7.4)
-3.7551355
Log P
-0.48659927
Molar Refractivity
46.3557
Polarizability
17.045462
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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