Molecule

ID:44868

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃O
Molecular Mass
282.13648
Exact Mass
281.01637402
Charge
0
InChI
InChI=1S/C11H12BrN3O/c1-11(2,3)10(16)15-8-4-7(5-13)6-14-9(8)12/h4,6H,1-3H3,(H,15,16)
InChIKey
VYIPWTXWXNXZOX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C#N
Calculated Properties
JChem
Acid pKa
11.573941
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6231906
LogD (pH = 7.4)
2.6231635
Log P
2.623191
Molar Refractivity
66.6531
Polarizability
24.584702
Polar Surface Area
65.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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