Molecule

ID:5066

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₂O₈P
Molecular Mass
340.182221
Exact Mass
340.00965189
Charge
0
InChI
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKey
MHSVUSZEHNVFKW-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc([N+](=O)[O-])ccc1OP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
0.84982276
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.5576004
LogD (pH = 7.4)
0.5553331
Log P
2.9317029
Molar Refractivity
77.8211
Polarizability
29.04815
Polar Surface Area
147.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-4.47
Solubility (Water)
1.16e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation