Molecule

ID:113115

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₃
Molecular Mass
252.3095
Exact Mass
252.14739251
Charge
0
InChI
InChI=1S/C13H20N2O3/c16-11(17)7-14-12(18)15-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,16,17)(H2,14,15,18)
InChIKey
BCQDSYAFMNYXTL-UHFFFAOYSA-N
Canonic Smiles
O=C(NC12CC3CC(C2)CC(C1)C3)NCC(=O)O
Isomeric Smiles
C12(NC(=O)NCC(=O)O)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
4.1069474
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.75420886
LogD (pH = 7.4)
-2.4416528
Log P
0.65290797
Molar Refractivity
64.6374
Polarizability
25.40852
Polar Surface Area
78.43
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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