Molecule

ID:81763

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₃N₆O
Molecular Mass
321.55048
Exact Mass
319.97469191
Charge
0
InChI
InChI=1S/C9H7Cl3N6O/c1-18-8-4(2-15-18)7(13-3-14-8)16-17-9(19)5(10)6(11)12/h2-3H,1H3,(H,17,19)(H,13,14,16)
InChIKey
OBUILXKGSKSHQX-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)NNc1ncnc2c1cnn2C)Cl)Cl
Isomeric Smiles
n1cc2c(ncnc2NNC(=O)C(=C(Cl)Cl)Cl)n1C
Calculated Properties
JChem
Acid pKa
9.352214
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2530161
LogD (pH = 7.4)
1.4490142
Log P
1.4566356
Molar Refractivity
96.1466
Polarizability
27.403631
Polar Surface Area
84.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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