Molecule

ID:17342

General Information
Structure
Molecular Formula
C₉H₁₁N₃O₂
Molecular Mass
193.20254
Exact Mass
193.08512661
Charge
0
InChI
InChI=1S/C9H11N3O2/c13-7-8-5-10-9(11-6-8)12-1-3-14-4-2-12/h5-7H,1-4H2
InChIKey
XDMVIYFKCVJZHK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(nc1)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)ncc(cn1)C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.3304679
LogD (pH = 7.4)
0.330566
Log P
0.33056724
Molar Refractivity
52.7554
Polarizability
18.959143
Polar Surface Area
55.32
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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