Molecule

ID:101277

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c14-6-10-3-1-9(2-4-10)5-13-8-11-7-12-13/h1-4,6-8H,5H2
InChIKey
XEPIORKIFKJATD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Cn1ncnc1
Isomeric Smiles
n1cnn(c1)Cc1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1513392
LogD (pH = 7.4)
1.1515589
Log P
1.1515617
Molar Refractivity
65.3321
Polarizability
19.505009
Polar Surface Area
47.78
Rotatable Bonds
3
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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