Molecule

ID:48586

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₅
Molecular Mass
199.6408
Exact Mass
199.06247303
Charge
0
InChI
InChI=1S/C7H10ClN5/c8-5-10-6(9)12-7(11-5)13-3-1-2-4-13/h1-4H2,(H2,9,10,11,12)
InChIKey
YYZMMSGOQWEEQP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCCC1
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CCCC1
Calculated Properties
JChem
Acid pKa
15.520836
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8044702
LogD (pH = 7.4)
1.8067408
Log P
1.8067697
Molar Refractivity
54.5822
Polarizability
18.66129
Polar Surface Area
67.93
Rotatable Bonds
1
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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