Molecule

ID:42865

General Information
Structure
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c14-12-8-9-4-1-2-5-10(9)13-7-3-6-11-13/h1-8,14H/b12-8+
InChIKey
MWWOVHKZIWVRCY-XYOKQWHBSA-N
Canonic Smiles
O/N=C/c1ccccc1n1cccn1
Isomeric Smiles
n1(nccc1)c1c(/C=N/O)cccc1
Calculated Properties
JChem
Acid pKa
8.139119
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7796054
LogD (pH = 7.4)
1.7086313
Log P
1.7810465
Molar Refractivity
54.8254
Polarizability
20.655392
Polar Surface Area
50.41
Rotatable Bonds
2
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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