Molecule

ID:40472

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₃O₃
Molecular Mass
309.74814
Exact Mass
309.08801907
Charge
0
InChI
InChI=1S/C14H16ClN3O3/c1-17(7-8-19)12-9-16-18(14(20)13(12)15)10-3-5-11(21-2)6-4-10/h3-6,9,19H,7-8H2,1-2H3
InChIKey
LRJCDJPRVJYJER-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1cnn(c(=O)c1Cl)c1ccc(cc1)OC)C
Isomeric Smiles
c1(c(=O)n(ncc1N(CCO)C)c1ccc(cc1)OC)Cl
Calculated Properties
JChem
Acid pKa
15.579678
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0732325
LogD (pH = 7.4)
1.0732964
Log P
1.0732973
Molar Refractivity
81.8762
Polarizability
30.350088
Polar Surface Area
65.37
Rotatable Bonds
5
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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