Molecule

ID:50372

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O
Molecular Mass
214.2233
Exact Mass
214.08546096
Charge
0
InChI
InChI=1S/C11H10N4O/c16-11-7-5-12-6-9(7)14-10(15-11)8-3-1-2-4-13-8/h1-4,12H,5-6H2,(H,14,15,16)
InChIKey
PIWWAFQDYSHCIR-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc2c1CNC2)c1ccccn1
Isomeric Smiles
n1c(nc2c(c1O)CNC2)c1ncccc1
Calculated Properties
JChem
Acid pKa
11.530817
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4116052
LogD (pH = 7.4)
0.32615945
Log P
1.3390561
Molar Refractivity
69.1793
Polarizability
23.00625
Polar Surface Area
70.93
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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