Molecule

ID:125784

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Br₂N₂O
Molecular Mass
378.10282
Exact Mass
375.97858721
Charge
0
InChI
InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-
InChIKey
JBDGDEWWOUBZPM-XYPYZODXSA-N
Canonic Smiles
O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(c1N)Br
Isomeric Smiles
O[C@H]1CC[C@H](NCc2cc(Br)cc(Br)c2N)CC1
Calculated Properties
JChem
Acid pKa
15.256605
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.48352024
LogD (pH = 7.4)
0.76556224
Log P
2.652726
Molar Refractivity
81.9357
Polarizability
31.45754
Polar Surface Area
58.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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