Molecule

ID:52630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃
Molecular Mass
210.22976
Exact Mass
210.10044232
Charge
0
InChI
InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3
InChIKey
RKUQLKRPWWYRIG-UHFFFAOYSA-N
Canonic Smiles
N#CC1CN(CC1=O)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(=O)C(C1)C#N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
10.106192
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6288823
LogD (pH = 7.4)
0.6280495
Log P
0.6288929
Molar Refractivity
52.7355
Polarizability
20.325312
Polar Surface Area
70.4
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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