Molecule

ID:43364

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrClN₂O
Molecular Mass
277.5455
Exact Mass
275.96650263
Charge
0
InChI
InChI=1S/C9H10BrClN2O/c10-7-1-3-8(4-2-7)13-9(14)12-6-5-11/h1-4H,5-6H2,(H2,12,13,14)
InChIKey
WEBSBVNASIARDC-UHFFFAOYSA-N
Canonic Smiles
ClCCNC(=O)Nc1ccc(cc1)Br
Isomeric Smiles
C(=O)(Nc1ccc(Br)cc1)NCCCl
Calculated Properties
JChem
Acid pKa
13.522676
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.5343292
LogD (pH = 7.4)
2.534329
Log P
2.5343292
Molar Refractivity
61.4605
Polarizability
22.945131
Polar Surface Area
41.13
Rotatable Bonds
3
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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