Molecule

ID:18626

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂
Molecular Mass
239.11174
Exact Mass
238.01056036
Charge
0
InChI
InChI=1S/C10H11BrN2/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKey
MNBKQKHVYFOCTC-UHFFFAOYSA-N
Canonic Smiles
BrCCCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCCBr
Calculated Properties
JChem
Acid pKa
12.546302
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9453827
LogD (pH = 7.4)
2.6070952
Log P
2.6310818
Molar Refractivity
56.6003
Polarizability
22.677265
Polar Surface Area
28.68
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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