Molecule

ID:3864

General Information
Structure
Molecular Formula
C₉H₈N₄O₅
Molecular Mass
252.18362
Exact Mass
252.04946938
Charge
0
InChI
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKey
WOCXQMCIOTUMJV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1[N+](=O)[O-])N1CC1)C(=O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.291113
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.640374
LogD (pH = 7.4)
0.6404232
Log P
0.6403734
Molar Refractivity
62.2454
Polarizability
21.29184
Polar Surface Area
137.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.04
LOG S
-2.45
Solubility (Water)
9.04e-01 g/l
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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