Molecule

ID:47437

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄BrNO₅
Molecular Mass
414.29086
Exact Mass
413.08378487
Charge
0
InChI
InChI=1S/C18H24BrNO5/c1-5-11-8-12(19)6-7-15(11)24-13-9-14(16(21)22)20(10-13)17(23)25-18(2,3)4/h6-8,13-14H,5,9-10H2,1-4H3,(H,21,22)/t13-,14-/m0/s1
InChIKey
OZNGIWZHNULOJX-KBPBESRZSA-N
Canonic Smiles
CCc1cc(Br)ccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1CC)Br
Calculated Properties
JChem
Acid pKa
3.299577
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9159919
LogD (pH = 7.4)
0.673058
Log P
4.0992484
Molar Refractivity
95.9022
Polarizability
37.62002
Polar Surface Area
76.07
Rotatable Bonds
6
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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