Molecule

ID:44713

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H10ClN3O/c1-5-10-6(8)4-7(11-5)9-2-3-12/h4,12H,2-3H2,1H3,(H,9,10,11)
InChIKey
ZGGCITTWLSUFPP-UHFFFAOYSA-N
Canonic Smiles
OCCNc1cc(Cl)nc(n1)C
Isomeric Smiles
n1c(nc(cc1NCCO)Cl)C
Calculated Properties
JChem
Acid pKa
15.58546
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8868343
LogD (pH = 7.4)
0.9031415
Log P
0.9033534
Molar Refractivity
50.0124
Polarizability
17.75433
Polar Surface Area
58.04
Rotatable Bonds
3
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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