Molecule

ID:48354

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄
Molecular Mass
212.67932
Exact Mass
212.08287412
Charge
0
InChI
InChI=1S/C9H13ClN4/c1-13-2-4-14(5-3-13)9-6-8(10)11-7-12-9/h6-7H,2-5H2,1H3
InChIKey
KOWHHKHQQJATPV-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ncnc(c1)Cl
Isomeric Smiles
c1(N2CCN(CC2)C)cc(ncn1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.31030554
LogD (pH = 7.4)
1.1981013
Log P
1.4235783
Molar Refractivity
59.3806
Polarizability
21.636099
Polar Surface Area
32.26
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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