Molecule

ID:54510

General Information
Structure
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-12-6-7-4-9-8(11-5-7)2-1-3-10-9/h1-6,13H/b12-6+
InChIKey
FMZOILUSDDPPFA-WUXMJOGZSA-N
Canonic Smiles
O/N=C/c1cnc2c(c1)nccc2
Isomeric Smiles
c1c(cc2c(n1)cccn2)/C=N/O
Calculated Properties
JChem
Acid pKa
9.457835
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0208683
LogD (pH = 7.4)
1.0172886
Log P
1.0210605
Molar Refractivity
47.8561
Polarizability
19.299665
Polar Surface Area
58.37
Rotatable Bonds
1
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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