Molecule

ID:66997

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₂
Molecular Mass
293.20218
Exact Mass
292.05751055
Charge
0
InChI
InChI=1S/C14H17BrN2/c15-12-3-4-14-13(9-12)11(10-16-14)5-8-17-6-1-2-7-17/h3-4,9-10,16H,1-2,5-8H2
InChIKey
OTKDIZOYQXFTDK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(CCN1CCCC1)c[nH]2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)CCN1CCCC1
Calculated Properties
JChem
Acid pKa
17.077797
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.05551352
LogD (pH = 7.4)
1.206943
Log P
3.476616
Molar Refractivity
75.606
Polarizability
29.949652
Polar Surface Area
19.03
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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