Molecule

ID:56221

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁BrClNO₂
Molecular Mass
376.63174
Exact Mass
374.96616828
Charge
0
InChI
InChI=1S/C17H11BrClNO2/c1-9-15(19)13(18)7-11-12(17(21)22)8-14(20-16(9)11)10-5-3-2-4-6-10/h2-8H,1H3,(H,21,22)
InChIKey
IFECUCRWOSPRGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cc(Br)c(c2C)Cl)c1ccccc1
Isomeric Smiles
c1(cc(C(=O)O)c2c(c(c(c(c2)Br)Cl)C)n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5738325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7869427
LogD (pH = 7.4)
2.355701
Log P
5.707778
Molar Refractivity
89.4685
Polarizability
36.547577
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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