Molecule

ID:119921

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂
Molecular Mass
251.12244
Exact Mass
250.01056036
Charge
0
InChI
InChI=1S/C11H11BrN2/c12-9-3-1-2-7-8-6-13-5-4-10(8)14-11(7)9/h1-3,13-14H,4-6H2
InChIKey
CVPTVXYOVFWZJZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1[nH]c1c2CNCC1
Isomeric Smiles
[nH]1c2c(c3c1c(Br)ccc3)CNCC2
Calculated Properties
JChem
Acid pKa
15.011343
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.0332477
LogD (pH = 7.4)
0.108205296
Log P
2.1302974
Molar Refractivity
61.3128
Polarizability
24.444235
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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