Molecule

ID:34212

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂
Molecular Mass
251.12244
Exact Mass
250.01056036
Charge
0
InChI
InChI=1S/C11H11BrN2/c12-7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2
InChIKey
NCYAUUMFSRUGHL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c1CNCCc1[nH]2
Isomeric Smiles
c1(ccc2c(c1)c1c([nH]2)CCNC1)Br
Calculated Properties
JChem
Acid pKa
15.831076
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.027748
LogD (pH = 7.4)
0.13830157
Log P
2.1302974
Molar Refractivity
61.3128
Polarizability
24.436274
Polar Surface Area
27.82
Rotatable Bonds
0
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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