Molecule

ID:35345

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₄
Molecular Mass
248.66352
Exact Mass
248.05638459
Charge
0
InChI
InChI=1S/C9H12N2O4.ClH/c12-9(13)8-5-7(15-10-8)6-11-1-3-14-4-2-11;/h5H,1-4,6H2,(H,12,13);1H
InChIKey
OOOBOQOTQIVUQQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1)CN1CCOCC1.Cl
Isomeric Smiles
c1(noc(c1)CN1CCOCC1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.617129
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9117113
LogD (pH = 7.4)
-3.171611
Log P
-1.782067
Molar Refractivity
51.8789
Polarizability
19.497635
Polar Surface Area
75.8
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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