Molecule

ID:52517

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₃
Molecular Mass
181.14878
Exact Mass
181.0487411
Charge
0
InChI
InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)
InChIKey
NQEWXLVDAVTOHM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(ccc1)[N+](=O)[O-])NN
Calculated Properties
JChem
Acid pKa
13.072908
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.46665734
LogD (pH = 7.4)
0.4673845
Log P
0.46739462
Molar Refractivity
45.941
Polarizability
16.552515
Polar Surface Area
98.26
Rotatable Bonds
2
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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