Molecule

ID:91850

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₆O₂
Molecular Mass
272.69152
Exact Mass
272.07885137
Charge
0
InChI
InChI=1S/C9H12N6O2.ClH/c1-5-2-3-6(15(16)17)4-7(5)13-9(12)14-8(10)11;/h2-4H,1H3,(H6,10,11,12,13,14);1H
InChIKey
VOLWNOLNZSHCIM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(NC(=N)NC(=N)N)c(cc1)C.Cl
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)C)NC(=N)NC(=N)N)[O-].Cl
Calculated Properties
JChem
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.1005905
LogD (pH = 7.4)
-1.2108375
Log P
1.1794688
Molar Refractivity
85.2723
Polarizability
22.58616
Polar Surface Area
143.6
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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