Molecule

ID:66053

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O
Molecular Mass
147.1341
Exact Mass
147.0432618
Charge
0
InChI
InChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)
InChIKey
QMOPAFMMLWUTKI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1ccnc2
Isomeric Smiles
c12c(=O)[nH]cnc1cncc2
Calculated Properties
JChem
Acid pKa
10.094959
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.49371475
LogD (pH = 7.4)
-0.49369228
Log P
-0.49293062
Molar Refractivity
40.7425
Polarizability
14.123811
Polar Surface Area
54.35
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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