Molecule

ID:33457

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₅O₃
Molecular Mass
199.16736
Exact Mass
199.07053917
Charge
0
InChI
InChI=1S/C6H9N5O3/c7-1-4-10-6(14-11-4)5(13)9-2-3(8)12/h1-2,7H2,(H2,8,12)(H,9,13)
InChIKey
XCUMRZHXTCETJB-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C(=O)NCC(=O)N
Isomeric Smiles
c1(nc(no1)CN)C(=O)NCC(=O)N
Calculated Properties
JChem
Acid pKa
11.781345
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.0975776
LogD (pH = 7.4)
-2.6522574
Log P
-2.463942
Molar Refractivity
46.0173
Polarizability
16.824274
Polar Surface Area
137.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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