Molecule

ID:75535

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃
Molecular Mass
199.68056
Exact Mass
199.08762514
Charge
0
InChI
InChI=1S/C9H14ClN3/c1-2-3-4-7-11-9-6-5-8(10)12-13-9/h5-6H,2-4,7H2,1H3,(H,11,13)
InChIKey
DOFGMCLSYOTWFX-UHFFFAOYSA-N
Canonic Smiles
CCCCCNc1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1NCCCCC)Cl
Calculated Properties
JChem
Acid pKa
19.075928
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4354234
LogD (pH = 7.4)
2.4357247
Log P
2.4357285
Molar Refractivity
58.6124
Polarizability
20.836609
Polar Surface Area
37.81
Rotatable Bonds
5
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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