Molecule

ID:25804

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
InChIKey
CAVXKYRRHDMKIP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(cc1)Br
Isomeric Smiles
C(=O)(NN)Cc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
11.789371
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2745544
LogD (pH = 7.4)
1.2762822
Log P
1.2763284
Molar Refractivity
51.2947
Polarizability
19.480398
Polar Surface Area
55.12
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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