Molecule

ID:60852

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-2-4-10-9(3-1)12-11(13-10)14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
InChIKey
DYERGUDBIQHVKO-UHFFFAOYSA-N
Canonic Smiles
O1CCN(CC1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)N1CCOCC1
Calculated Properties
JChem
Acid pKa
12.27207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1857113
LogD (pH = 7.4)
1.8121597
Log P
1.8332974
Molar Refractivity
57.9449
Polarizability
23.109411
Polar Surface Area
41.15
Rotatable Bonds
1
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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