Molecule

ID:64201

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃
Molecular Mass
216.0784
Exact Mass
215.00580934
Charge
0
InChI
InChI=1S/C7H10BrN3/c1-5(2)11-7-9-3-6(8)4-10-7/h3-5H,1-2H3,(H,9,10,11)
InChIKey
ZJQAKBVJJMKLEX-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ncc(cn1)Br)C
Isomeric Smiles
c1(ncc(cn1)Br)NC(C)C
Calculated Properties
JChem
Acid pKa
15.407634
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7431403
LogD (pH = 7.4)
1.7434314
Log P
1.7434353
Molar Refractivity
49.6523
Polarizability
18.079294
Polar Surface Area
37.81
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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