Molecule

ID:91579

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₂
Molecular Mass
168.15332
Exact Mass
168.06472552
Charge
0
InChI
InChI=1S/C6H8N4O2/c1-4-2-5(10(11)12)6(9-7)8-3-4/h2-3H,7H2,1H3,(H,8,9)
InChIKey
XDMWWISPNLFVGD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C)cnc1NN
Isomeric Smiles
n1c(c(cc(c1)C)[N+](=O)[O-])NN
Calculated Properties
JChem
Acid pKa
15.793782
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7221003
LogD (pH = 7.4)
1.837181
Log P
1.8450791
Molar Refractivity
46.2872
Polarizability
15.707331
Polar Surface Area
96.76
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
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References
Bioactivity
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