Molecule

ID:85106

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₁BrN₂O₃
Molecular Mass
415.36504
Exact Mass
414.15180486
Charge
0
InChI
InChI=1S/C11H23BrN2.C8H8O3/c1-10(2,3)8(12)9(13-7)14-11(4,5)6;9-7(8(10)11)6-4-2-1-3-5-6/h8H,1-7H3,(H,13,14);1-5,7,9H,(H,10,11)/t8-;7-/m00/s1
InChIKey
SITBGCRXVHIITC-GZTXQBDSSA-N
Canonic Smiles
O[C@@H](c1ccccc1)C(=O)[O-].CN[C+]([C@@H](C(C)(C)C)Br)NC(C)(C)C
Isomeric Smiles
N([C+]([C@@H](C(C)(C)C)Br)NC)C(C)(C)C.[O-]C(=O)[C@H](c1ccccc1)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5776
LogD (pH = 7.4)
2.5776
Log P
2.5776
Molar Refractivity
77.6377
Polarizability
26.795113
Polar Surface Area
24.06
Rotatable Bonds
7
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
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References
Bioactivity
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