Molecule

ID:135949

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₆
Molecular Mass
230.11132669
Exact Mass
230.00893957
Charge
0
InChI
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3/i8+1,9+1,10+1
InChIKey
SPSSULHKWOKEEL-SKMPNTIBSA-N
Canonic Smiles
[O-][15N+](=O)c1cc([15N+](=O)[O-])c(c(c1)[15N+](=O)[O-])C
Isomeric Smiles
Cc1c(cc(cc1[15N+](=O)[O-])[15N+](=O)[O-])[15N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.991156
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.30662
LogD (pH = 7.4)
2.30662
Log P
2.30662
Molar Refractivity
53.0733
Polarizability
18.076805
Polar Surface Area
137.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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