Molecule

ID:113024

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₅
Molecular Mass
237.16898
Exact Mass
237.03857034
Charge
0
InChI
InChI=1S/C9H7N3O5/c1-17-8(13)4-2-5-6(11-9(14)10-5)3-7(4)12(15)16/h2-3H,1H3,(H2,10,11,14)
InChIKey
HFGWDAJRQPDESB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-]
Isomeric Smiles
c1(c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.238837
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0888704
LogD (pH = 7.4)
1.0888646
Log P
1.0888705
Molar Refractivity
59.3448
Polarizability
20.301445
Polar Surface Area
113.25
Rotatable Bonds
3
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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