Molecule

ID:61522

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O₂
Molecular Mass
243.05738
Exact Mass
241.96908947
Charge
0
InChI
InChI=1S/C8H7BrN2O2/c9-7-4-6(11(12)13)3-5-1-2-10-8(5)7/h3-4,10H,1-2H2
InChIKey
WCSNLUZLJCPUDG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc2c1NCC2)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c2c(c1)CCN2)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.129345
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1946487
LogD (pH = 7.4)
2.1946492
Log P
2.1946492
Molar Refractivity
54.5089
Polarizability
19.203848
Polar Surface Area
57.85
Rotatable Bonds
1
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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