Molecule

ID:86540

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrClN₂O
Molecular Mass
251.50822
Exact Mass
249.95085257
Charge
0
InChI
InChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
InChIKey
PRIQRBJWODQUPD-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C(=O)Cl)Br)C
Isomeric Smiles
n1(c(c(c(n1)C)Br)C(=O)Cl)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7689354
LogD (pH = 7.4)
1.7689501
Log P
1.7689503
Molar Refractivity
62.9165
Polarizability
19.350979
Polar Surface Area
34.89
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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