Molecule
ID:80013
General Information
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-9(2)10-8-6(11-13)4-3-5-7(8)12(9)14/h13H,3-5H2,1-2H3
InChIKey
MUVFRCUPJBUCEJ-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/CCCC2=[N+](C(N=C12)(C)C)[O-]
Isomeric Smiles
[N+]1(=C2C(=NC1(C)C)/C(=N\O)/CCC2)[O-]
Calculated Properties
JChem
Acid pKa
10.318285
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7590535
LogD (pH = 7.4)
1.7585415
Log P
1.7590632
Molar Refractivity
53.6284
Polarizability
19.264015
Polar Surface Area
73.7
Rotatable Bonds
0
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
No Data Available
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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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