Molecule
ID:119774
General Information
Molecular Formula
C₉H₁₃ClN₆
Molecular Mass
240.69272
Exact Mass
240.08902213
Charge
0
InChI
InChI=1S/C9H12N6.ClH/c1-3-15(4-2-10-1)9-7-8(12-5-11-7)13-6-14-9;/h5-6,10H,1-4H2,(H,11,12,13,14);1H
InChIKey
JDVBVKYUAFYVFW-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1ncnc2c1nc[nH]2.Cl
Isomeric Smiles
c12c(N3CCNCC3)ncnc1[nH]cn2.Cl
Calculated Properties
JChem
Acid pKa
9.87059
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0585206
LogD (pH = 7.4)
-1.459721
Log P
-0.36428666
Molar Refractivity
57.0829
Polarizability
21.508356
Polar Surface Area
69.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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