Molecule

ID:78127

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₂
Molecular Mass
293.20218
Exact Mass
292.05751055
Charge
0
InChI
InChI=1S/C14H17BrN2/c1-17(2)10-4-6-14-12(8-10)11-7-9(15)3-5-13(11)16-14/h3,5,7,10,16H,4,6,8H2,1-2H3
InChIKey
ALROKAKJPVGNST-UHFFFAOYSA-N
Canonic Smiles
CN(C1CCc2c(C1)c1cc(Br)ccc1[nH]2)C
Isomeric Smiles
[nH]1c2c(cc(cc2)Br)c2c1CCC(C2)N(C)C
Calculated Properties
JChem
Acid pKa
17.0015
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.07571806
LogD (pH = 7.4)
0.87599224
Log P
3.3791363
Molar Refractivity
75.6773
Polarizability
29.870775
Polar Surface Area
19.03
Rotatable Bonds
1
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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