Molecule

ID:115776

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀ClN₃O₃
Molecular Mass
313.7799
Exact Mass
313.1193192
Charge
0
InChI
InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-8-4-5-10(9-18)20-12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey
YXVVMJBMQSWDIC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(C1)Oc1ccc(nn1)Cl)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(Oc2nnc(Cl)cc2)CCC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4211657
LogD (pH = 7.4)
2.4211657
Log P
2.4211657
Molar Refractivity
81.3379
Polarizability
30.844637
Polar Surface Area
64.55
Rotatable Bonds
4
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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