Molecule

ID:53725

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄
Molecular Mass
212.67932
Exact Mass
212.08287412
Charge
0
InChI
InChI=1S/C9H13ClN4/c10-8-2-1-7(11)9(13-8)14-5-3-12-4-6-14/h1-2,12H,3-6,11H2
InChIKey
FMTNTOUEYHYIFH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1N1CCNCC1)Cl
Isomeric Smiles
c1(nc(ccc1N)Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0519474
LogD (pH = 7.4)
-0.49360183
Log P
0.9174423
Molar Refractivity
59.9651
Polarizability
21.807816
Polar Surface Area
54.18
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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