Molecule

ID:11743

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃
Molecular Mass
171.6274
Exact Mass
171.05632502
Charge
0
InChI
InChI=1S/C7H10ClN3/c1-4(2)5-3-6(8)11-7(9)10-5/h3-4H,1-2H3,(H2,9,10,11)
InChIKey
SPMMDFHRMVXLLO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)N)C(C)C
Isomeric Smiles
c1(nc(cc(n1)C(C)C)Cl)N
Calculated Properties
JChem
Acid pKa
16.317314
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.089866
LogD (pH = 7.4)
2.0985973
Log P
2.0987096
Molar Refractivity
47.0277
Polarizability
17.086548
Polar Surface Area
51.8
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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