Molecule

ID:67986

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₅O₂
Molecular Mass
155.1148
Exact Mass
155.04432443
Charge
0
InChI
InChI=1S/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8)
InChIKey
KUCFBGFPXUXWBQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(N)ncnc1N
Isomeric Smiles
c1nc(c(c(n1)N)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
14.968775
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8184984
LogD (pH = 7.4)
0.82075393
Log P
0.8207828
Molar Refractivity
39.0706
Polarizability
12.899879
Polar Surface Area
120.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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