Molecule
ID:114315
General Information
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-9-4-8(11-6-12-9)7-2-1-3-10-5-7/h1-6H,(H,11,12,13)
InChIKey
VHXOIGBNHXBUTI-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc(c1)c1cccnc1
Isomeric Smiles
c1c(ncnc1O)c1cnccc1
Calculated Properties
JChem
Acid pKa
12.189801
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1347451
LogD (pH = 7.4)
1.1557474
Log P
1.1560309
Molar Refractivity
47.624
Polarizability
19.202246
Polar Surface Area
58.9
Rotatable Bonds
1
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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