Molecule

ID:39708

General Information
Structure
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3
InChIKey
JHPMRMBDPINHAV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)cnn2C
Isomeric Smiles
c1(ccc2c(c1)cnn2C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3599644
LogD (pH = 7.4)
1.359968
Log P
1.359968
Molar Refractivity
57.6096
Polarizability
18.264484
Polar Surface Area
60.96
Rotatable Bonds
1
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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