Molecule
ID:71803
General Information
Molecular Formula
C₅H₆N₄O₃
Molecular Mass
170.12614
Exact Mass
170.04399007
Charge
0
InChI
InChI=1S/C5H6N4O3/c6-4(10)3-8-2-1-5(7-8)9(11)12/h1-2H,3H2,(H2,6,10)
InChIKey
KXXJNFRHZOLKOE-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1ccc(n1)[N+](=O)[O-]
Isomeric Smiles
n1(ccc(n1)[N+](=O)[O-])CC(=O)N
Calculated Properties
JChem
Acid pKa
14.385022
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.39341173
LogD (pH = 7.4)
-0.39341167
Log P
-0.39341173
Molar Refractivity
50.5064
Polarizability
14.154057
Polar Surface Area
106.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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