Molecule

ID:33134

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₃
Molecular Mass
280.70692
Exact Mass
280.06146997
Charge
0
InChI
InChI=1S/C13H13ClN2O3/c14-9-3-4-11-10(6-9)15-13(19-11)16-5-1-2-8(7-16)12(17)18/h3-4,6,8H,1-2,5,7H2,(H,17,18)
InChIKey
FTONUPPJTJISTE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1nc2c(o1)ccc(c2)Cl
Isomeric Smiles
c1(nc2c(o1)ccc(c2)Cl)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.4472895
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.857063
LogD (pH = 7.4)
0.0940871
Log P
2.9452221
Molar Refractivity
69.6577
Polarizability
27.70657
Polar Surface Area
66.57
Rotatable Bonds
2
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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