Molecule

ID:76752

General Information
Structure
Molecular Formula
C₉H₁₄ClN₅
Molecular Mass
227.69396
Exact Mass
227.09377315
Charge
0
InChI
InChI=1S/C9H14ClN5/c10-6-7-12-8(11)14-9(13-7)15-4-2-1-3-5-15/h1-6H2,(H2,11,12,13,14)
InChIKey
VLGDSUDZOVZMHX-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(N)nc(n1)N1CCCCC1
Isomeric Smiles
n1c(nc(nc1N1CCCCC1)CCl)N
Calculated Properties
JChem
Acid pKa
15.694569
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.324628
LogD (pH = 7.4)
2.356647
Log P
2.3570712
Molar Refractivity
63.0622
Polarizability
22.134829
Polar Surface Area
67.93
Rotatable Bonds
2
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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