Molecule

ID:102152

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrClN₂O₄P
Molecular Mass
433.621361
Exact Mass
431.96413328
Charge
0
InChI
InChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3
InChIKey
QEIFSLUFHRCVQL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1Cl)c(c[nH]2)OP(=O)(O)O.Cc1ccc(cc1)N
Isomeric Smiles
Cc1ccc(N)cc1.OP(=O)(O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
Calculated Properties
JChem
Acid pKa
1.726015
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.10124553
LogD (pH = 7.4)
-0.6621499
Log P
2.4873745
Molar Refractivity
62.4259
Polarizability
25.400608
Polar Surface Area
82.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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