Molecule

ID:580

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₅
Molecular Mass
238.15704
Exact Mass
238.03381931
Charge
0
InChI
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-
InChIKey
NXFQHRVNIOXGAQ-OQFOIZHKSA-N
Canonic Smiles
O=C1NC(=O)N(C1)/N=C\c1ccc(o1)[N+](=O)[O-]
Isomeric Smiles
o1c(/C=N\N2CC(=O)NC2=O)ccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.233153
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.22152936
LogD (pH = 7.4)
-0.22770812
Log P
-0.22144999
Molar Refractivity
52.1099
Polarizability
19.238554
Polar Surface Area
118.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.03
LOG S
-2.76
Solubility (Water)
4.15e-01 g/l
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
No Data Available
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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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