Molecule

ID:81121

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂ClNO
Molecular Mass
341.42692
Exact Mass
338.86611556
Charge
0
InChI
InChI=1S/C9H8Br2ClNO/c1-5-2-6(10)9(7(11)3-5)13-8(14)4-12/h2-3H,4H2,1H3,(H,13,14)
InChIKey
MVANPTOKDQBBEW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(Br)cc(cc1Br)C
Isomeric Smiles
N(c1c(cc(cc1Br)C)Br)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.796965
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7992265
LogD (pH = 7.4)
3.79921
Log P
3.7992265
Molar Refractivity
65.961
Polarizability
24.796675
Polar Surface Area
29.1
Rotatable Bonds
2
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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