Molecule
ID:120941
General Information
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-12-8-2-3-10-9(6-8)13-11-7-15-5-4-14(10)11/h2-3,6,12H,4-5,7H2,1H3
InChIKey
YHQUEKAJZPOUME-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc2c(c1)nc1n2CCOC1
Isomeric Smiles
n1c2n(c3c1cc(cc3)NC)CCOC2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12673767
LogD (pH = 7.4)
0.7149708
Log P
0.73337644
Molar Refractivity
58.9841
Polarizability
23.024153
Polar Surface Area
39.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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