Molecule

ID:75282

General Information
Structure
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-5-3-4-7-8(9(5)12(13)14)11-6(2)10-7/h3-4H,1-2H3,(H,10,11)
InChIKey
ZDKNXWAFKNYXFI-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c2c(n1)c([N+](=O)[O-])c(cc2)C
Isomeric Smiles
[nH]1c(nc2c(c(ccc12)C)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
10.891891
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8225139
LogD (pH = 7.4)
1.8356793
Log P
1.8359743
Molar Refractivity
51.7751
Polarizability
20.042238
Polar Surface Area
74.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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