Molecule

ID:45613

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c1-12(5-8(13)14)9(15)7-4-6(10)2-3-11-7/h2-4H,5H2,1H3,(H,13,14)
InChIKey
OIJGUKPYISNLJT-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1cc(Cl)ccn1)CC(=O)O
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9785147
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9619505
LogD (pH = 7.4)
-2.9558024
Log P
0.52144414
Molar Refractivity
53.2903
Polarizability
20.352392
Polar Surface Area
70.5
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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