Molecule

ID:58243

General Information
Structure
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)
InChIKey
RKRXTVLCZDPERO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]c(n2)C
Isomeric Smiles
[N+](=O)(c1cc2[nH]c(nc2cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
11.549353
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.287119
LogD (pH = 7.4)
1.3220599
Log P
1.3225529
Molar Refractivity
45.7297
Polarizability
18.273035
Polar Surface Area
71.82
Rotatable Bonds
1
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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