Molecule

ID:83387

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrNO₄P
Molecular Mass
384.161661
Exact Mass
382.9922066
Charge
0
InChI
InChI=1S/C15H15BrNO4P/c1-12(16)15(18)17-22(19,20-13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18,19)
InChIKey
KJDBOTROVWHYBM-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NP(=O)(Oc1ccccc1)Oc1ccccc1)Br
Isomeric Smiles
P(=O)(NC(=O)C(Br)C)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
4.418315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0167325
LogD (pH = 7.4)
2.8176272
Log P
3.7570703
Molar Refractivity
86.5036
Polarizability
34.06587
Polar Surface Area
64.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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