Molecule

ID:33783

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₅
Molecular Mass
252.18362
Exact Mass
252.04946938
Charge
0
InChI
InChI=1S/C9H8N4O5/c1-5-7(8(9(14)15)11-18-5)4-12-3-6(2-10-12)13(16)17/h2-3H,4H2,1H3,(H,14,15)
InChIKey
ISCOXEHSPHPMGP-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1Cn1ncc(c1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(c(c(on1)C)Cn1cc([N+](=O)[O-])cn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6767163
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.1482748
LogD (pH = 7.4)
-2.6416326
Log P
0.67310315
Molar Refractivity
70.3746
Polarizability
20.825245
Polar Surface Area
126.97
Rotatable Bonds
4
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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