Molecule

ID:73613

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c13-9-10-5-6-11(9)7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,10,13)
InChIKey
YBRKPAGSKIHGOY-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1c1ccccc1[N+](=O)[O-]
Isomeric Smiles
N1(c2ccccc2[N+](=O)[O-])C(=O)NCC1
Calculated Properties
JChem
Acid pKa
15.578586
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.733612
LogD (pH = 7.4)
0.733612
Log P
0.733612
Molar Refractivity
52.966
Polarizability
19.41134
Polar Surface Area
78.16
Rotatable Bonds
2
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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