Molecule

ID:61117

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₄
Molecular Mass
265.2652
Exact Mass
265.10625598
Charge
0
InChI
InChI=1S/C12H15N3O4/c1-18-11(17)6-10(16)9-7-13-12(14-8-9)15-2-4-19-5-3-15/h7-8H,2-6H2,1H3
InChIKey
ACGUJUVGSGTMAT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cnc(nc1)N1CCOCC1
Isomeric Smiles
c1(ncc(C(=O)CC(=O)OC)cn1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
10.194569
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.21382043
LogD (pH = 7.4)
0.21313888
Log P
0.21383491
Molar Refractivity
67.6874
Polarizability
25.312897
Polar Surface Area
81.62
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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