Molecule

ID:60876

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂N₅
Molecular Mass
256.09138
Exact Mass
255.00785061
Charge
0
InChI
InChI=1S/C9H7Cl2N5/c10-6-2-1-5(3-7(6)11)15-9-14-4-13-8(12)16-9/h1-4H,(H3,12,13,14,15,16)
InChIKey
CCDBTJZGUUILTG-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(ncnc1N)Nc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.258475
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9886055
LogD (pH = 7.4)
3.0318072
Log P
3.0323932
Molar Refractivity
65.2098
Polarizability
23.38521
Polar Surface Area
76.72
Rotatable Bonds
2
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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