Molecule

ID:105331

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₇O
Molecular Mass
305.72298
Exact Mass
305.07918572
Charge
0
InChI
InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
InChIKey
NIOHELZQFBGCEO-UHFFFAOYSA-N
Canonic Smiles
N=C(NC(=O)c1nc(Cl)c(nc1N)N)Nc1ccccc1
Isomeric Smiles
Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.387998
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
1.6785749
LogD (pH = 7.4)
1.6884776
Log P
1.6886454
Molar Refractivity
93.5142
Polarizability
29.000818
Polar Surface Area
142.8
Rotatable Bonds
2
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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