Molecule

ID:72822

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂N₅
Molecular Mass
256.09138
Exact Mass
255.00785061
Charge
0
InChI
InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
InChIKey
ATCGGEJZONJOCL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl
Isomeric Smiles
c1cc(c(cc1Cl)c1nc(nc(n1)N)N)Cl
Calculated Properties
JChem
Acid pKa
15.573969
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7542484
LogD (pH = 7.4)
2.9695897
Log P
2.9731767
Molar Refractivity
76.8351
Polarizability
24.022581
Polar Surface Area
90.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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