Molecule

ID:13575

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₅
Molecular Mass
227.69396
Exact Mass
227.09377315
Charge
0
InChI
InChI=1S/C9H14ClN5/c1-14-2-4-15(5-3-14)9-7(11)8(10)12-6-13-9/h6H,2-5,11H2,1H3
InChIKey
YFUZRBRRNUSCQO-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ncnc(c1N)Cl
Isomeric Smiles
c1(c(ncnc1N1CCN(CC1)C)Cl)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0769423
LogD (pH = 7.4)
0.39418253
Log P
0.5946523
Molar Refractivity
64.081
Polarizability
22.7986
Polar Surface Area
58.28
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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