Molecule

ID:44989

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O
Molecular Mass
187.19796
Exact Mass
187.07456192
Charge
0
InChI
InChI=1S/C10H9N3O/c1-13-7-12-9-5-8(3-2-4-14)6-11-10(9)13/h5-7,14H,4H2,1H3
InChIKey
NREKAEVUMVTRPE-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc2c(c1)ncn2C
Isomeric Smiles
c12c(n(cn1)C)ncc(c2)C#CCO
Calculated Properties
JChem
Acid pKa
14.096
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33900505
LogD (pH = 7.4)
0.33945805
Log P
0.33946392
Molar Refractivity
50.1087
Polarizability
19.887978
Polar Surface Area
50.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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