Molecule

ID:76601

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₇O₃
Molecular Mass
239.19146
Exact Mass
239.07668718
Charge
0
InChI
InChI=1S/C7H9N7O3/c1-16-2-3-4(6(9)15)10-13-14(3)7-5(8)11-17-12-7/h2H2,1H3,(H2,8,11)(H2,9,15)
InChIKey
ODCBHLLZWBEKPP-UHFFFAOYSA-N
Canonic Smiles
COCc1c(nnn1c1nonc1N)C(=O)N
Isomeric Smiles
n1c(n2c(c(nn2)C(=O)N)COC)c(no1)N
Calculated Properties
JChem
Acid pKa
10.944439
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.3407074
LogD (pH = 7.4)
-1.340603
Log P
-1.3407086
Molar Refractivity
58.6257
Polarizability
19.714724
Polar Surface Area
147.97
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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