Molecule

ID:35827

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄
Molecular Mass
212.67932
Exact Mass
212.08287412
Charge
0
InChI
InChI=1S/C9H13ClN4/c1-13-4-6-14(7-5-13)9-3-2-8(10)11-12-9/h2-3H,4-7H2,1H3
InChIKey
VGTMXNQTGZLFFW-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(nn1)Cl
Isomeric Smiles
N1(c2nnc(cc2)Cl)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.6664391
LogD (pH = 7.4)
0.88759565
Log P
1.1496463
Molar Refractivity
60.4227
Polarizability
21.646467
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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