Molecule

ID:121656

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Br₂ClN₂O
Molecular Mass
414.56376
Exact Mass
411.95526492
Charge
0
InChI
InChI=1S/C13H18Br2N2O.ClH/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;1H/t10-,11-;
InChIKey
QNVKOSLOVOTXKF-PFWPSKEQSA-N
Canonic Smiles
O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(c1N)Br.Cl
Isomeric Smiles
c1(c(c(cc(c1)Br)Br)N)CN[C@@H]1CC[C@H](CC1)O.Cl
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
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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