Molecule
ID:41473
General Information
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c11-7(10-12)9-8-6-4-2-1-3-5-6/h1-5,8,12H,(H2,9,10,11)
InChIKey
CGKLKQXBEOQILJ-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)NNc1ccccc1
Isomeric Smiles
C(=O)(NNc1ccccc1)NO
Calculated Properties
JChem
Acid pKa
9.910108
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
0.73517084
LogD (pH = 7.4)
0.73386806
Log P
0.7351875
Molar Refractivity
44.5878
Polarizability
16.317886
Polar Surface Area
73.39
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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