Molecule

ID:48587

General Information
Structure
Molecular Formula
C₇H₁₂ClN₅
Molecular Mass
201.65668
Exact Mass
201.07812309
Charge
0
InChI
InChI=1S/C7H12ClN5/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H2,9,10,11,12)
InChIKey
IKPKORYHXFIOSN-UHFFFAOYSA-N
Canonic Smiles
CCN(c1nc(N)nc(n1)Cl)CC
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(CC)CC
Calculated Properties
JChem
Acid pKa
15.521531
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1122596
LogD (pH = 7.4)
2.114559
Log P
2.1145883
Molar Refractivity
56.5384
Polarizability
19.368078
Polar Surface Area
67.93
Rotatable Bonds
3
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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