Molecule

ID:83027

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇BrNO₂P
Molecular Mass
484.365141
Exact Mass
483.09627774
Charge
0
InChI
InChI=1S/C25H27BrNO2P/c26-19-16-17-24(28)23(18-19)25(27-20-10-4-1-5-11-20)30(29,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-18,20,25,27-28H,1,4-5,10-11H2
InChIKey
ZNQKSVVAZRNXSB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)NC1CCCCC1)O
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(ccc1O)Br)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
7.732407
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.679693
LogD (pH = 7.4)
5.180253
Log P
5.5458646
Molar Refractivity
126.0741
Polarizability
49.877563
Polar Surface Area
49.33
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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