Molecule

ID:70333

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃
Molecular Mass
197.19124
Exact Mass
197.08004123
Charge
0
InChI
InChI=1S/C8H11N3O3/c9-10-6(12)2-1-5-11-7(13)3-4-8(11)14/h3-4H,1-2,5,9H2,(H,10,12)
InChIKey
BMFQKRITGGSIAB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCCN1C(=O)C=CC1=O
Isomeric Smiles
C(=O)(CCCN1C(=O)C=CC1=O)NN
Calculated Properties
JChem
Acid pKa
12.53045
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.514541
LogD (pH = 7.4)
-1.5120231
Log P
-1.5119879
Molar Refractivity
50.0934
Polarizability
18.520737
Polar Surface Area
92.5
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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