Molecule

ID:32550

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₄
Molecular Mass
254.28232
Exact Mass
254.12665707
Charge
0
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(17-4)10(8)15/h5,7H,6H2,1-4H3,(H,13,15)(H,14,16)
InChIKey
JNVSXPXBEPDSHH-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1O)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1O)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
10.2502365
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.91092455
LogD (pH = 7.4)
0.9115766
Log P
0.9122026
Molar Refractivity
65.6916
Polarizability
25.557049
Polar Surface Area
80.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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