Molecule

ID:87536

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₃
Molecular Mass
169.13808
Exact Mass
169.0487411
Charge
0
InChI
InChI=1S/C6H7N3O3/c1-12-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)
InChIKey
PHZNRPWDIPHQNO-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1[N+](=O)[O-])N
Isomeric Smiles
n1c(c(c(cc1)OC)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.607647
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.94360834
LogD (pH = 7.4)
0.9532929
Log P
0.9534179
Molar Refractivity
41.6987
Polarizability
15.091589
Polar Surface Area
91.28
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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