Molecule

ID:61053

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-3-18-11(16)10-8-13-12(14-9(10)2)15-4-6-17-7-5-15/h8H,3-7H2,1-2H3
InChIKey
RXGOAHHHDBIXSA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)N1CCOCC1
Isomeric Smiles
c1(nc(c(C(=O)OCC)cn1)C)N1CCOCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1093502
LogD (pH = 7.4)
1.1097153
Log P
1.10972
Molar Refractivity
67.5368
Polarizability
25.09943
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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