Molecule

ID:60466

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrN₃O
Molecular Mass
312.20552
Exact Mass
311.06332421
Charge
0
InChI
InChI=1S/C13H18BrN3O/c14-12-3-1-10(2-4-12)9-17-7-5-11(6-8-17)13(18)16-15/h1-4,11H,5-9,15H2,(H,16,18)
InChIKey
COIRDMHLMJUCRM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)Cc1ccc(cc1)Br
Isomeric Smiles
C(=O)(C1CCN(Cc2ccc(Br)cc2)CC1)NN
Calculated Properties
JChem
Acid pKa
12.801324
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.2964037
LogD (pH = 7.4)
1.3235998
Log P
1.6530875
Molar Refractivity
76.9117
Polarizability
29.400253
Polar Surface Area
58.36
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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