Molecule
ID:12309
General Information
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-12(14)9-3-1-7(2-4-9)8-5-10-11-6-8/h1-6H,(H,10,11)
InChIKey
VTNBVJYDTGBDJO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)c1c[nH]nc1
Isomeric Smiles
c1(c2ccc(cc2)[N+](=O)[O-])cn[nH]c1
Calculated Properties
JChem
Acid pKa
14.442788
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8645571
LogD (pH = 7.4)
1.8646383
Log P
1.8646394
Molar Refractivity
52.2063
Polarizability
19.940136
Polar Surface Area
74.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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