Molecule
ID:43287
General Information
Molecular Formula
C₁₁H₉N₅O
Molecular Mass
227.22206
Exact Mass
227.08070993
Charge
0
InChI
InChI=1S/C11H9N5O/c12-5-7-6-14-16(10(7)13)11-15-8-3-1-2-4-9(8)17-11/h1-4,14H,6,13H2
InChIKey
DVCKMBGSVVAYCZ-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)N(NC1)c1nc2c(o1)cccc2
Isomeric Smiles
c1cccc2c1oc(n2)N1C(=C(CN1)C#N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0942328
LogD (pH = 7.4)
1.0960128
Log P
1.0960356
Molar Refractivity
90.8295
Polarizability
23.761147
Polar Surface Area
91.11
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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