Molecule

ID:87644

General Information
Structure
Molecular Formula
C₇H₅BrClNO₃
Molecular Mass
266.4765
Exact Mass
264.91413271
Charge
0
InChI
InChI=1S/C7H5BrClNO3/c1-13-7-3-5(9)4(8)2-6(7)10(11)12/h2-3H,1H3
InChIKey
CLOMPIIPEQKLRX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1[N+](=O)[O-])Br
Isomeric Smiles
O(c1cc(c(cc1[N+](=O)[O-])Br)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.128356
LogD (pH = 7.4)
3.128356
Log P
3.128356
Molar Refractivity
52.2735
Polarizability
19.777386
Polar Surface Area
55.05
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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