Molecule

ID:91209

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrClNO₂
Molecular Mass
264.50368
Exact Mass
262.93486815
Charge
0
InChI
InChI=1S/C8H7BrClNO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey
TYJRRVAUVDDHKZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)c(c(c1)Br)N
Isomeric Smiles
O=C(c1cc(c(c(c1)Cl)N)Br)OC
Calculated Properties
JChem
Acid pKa
16.49117
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5205905
LogD (pH = 7.4)
2.5205941
Log P
2.5205941
Molar Refractivity
55.2113
Polarizability
20.79424
Polar Surface Area
52.32
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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