Molecule

ID:39933

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrClNO
Molecular Mass
250.52016
Exact Mass
248.95560359
Charge
0
InChI
InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
InChIKey
ROAVTVXTYFSQEA-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)Br.Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)Br)CN.Cl
Calculated Properties
JChem
Acid pKa
18.230852
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.40364465
LogD (pH = 7.4)
1.1233541
Log P
1.3755162
Molar Refractivity
47.4433
Polarizability
18.385132
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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