Molecule

ID:13459

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄
Molecular Mass
212.67932
Exact Mass
212.08287412
Charge
0
InChI
InChI=1S/C9H13ClN4/c10-8-7(11)9(13-6-12-8)14-4-2-1-3-5-14/h6H,1-5,11H2
InChIKey
NNOZJFDEMCXDNG-UHFFFAOYSA-N
Canonic Smiles
Nc1c(ncnc1Cl)N1CCCCC1
Isomeric Smiles
c1(c(ncnc1N1CCCCC1)Cl)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5968055
LogD (pH = 7.4)
1.5978851
Log P
1.5978988
Molar Refractivity
60.1729
Polarizability
21.269161
Polar Surface Area
55.04
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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