Molecule

ID:12434

General Information
Structure
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)
InChIKey
LHAJKJQNMKXZSZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)N)N
Isomeric Smiles
c1(ccc(c(c1)C(=O)N)N)Br
Calculated Properties
JChem
Acid pKa
14.594478
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4134525
LogD (pH = 7.4)
1.4137095
Log P
1.4137127
Molar Refractivity
47.4596
Polarizability
17.224857
Polar Surface Area
69.11
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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